ITCMDBv1
IngredientID 5922

(4e)-4-[(e)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

C13H18O

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5922
Core Entity Id
9766
Source Entity Count
1
Preferred Name
(4e)-4-[(e)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Name En
Pubchem Id
107631
Smiles Canonical
CC=CC=C1C(=CC(=O)CC1(C)C)C
Molecular Formula
C13H18O
Molecular Weight
190.2860
Inchikey
CBQXHTWJSZXYSK-UHFFFAOYSA-N
Inchi
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3
Isomeric Smiles
CC=CC=C1C(=CC(=O)CC1(C)C)C
Cas Id
13215-88-8
Ob Score
23.0786
Mol Logp
3.4342
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6190
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(4E)-4-[(E)-But-2-Enylidene]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4E)-4-[(E)-But-2-Enylidene]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4e)-4-[(e)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4e)-4-[(e)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-((E)-But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-((E)-But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,Z/Z,E)-tobacco cyclohexenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,Z/Z,E)-tobacco cyclohexenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
13215-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
13215-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5164-78-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5164-78-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20863497
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20863497
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tabanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tabanone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-1-cyclohex-2-enone(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one(E)-4-((E)-But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone(Z,Z/Z,E)-tobacco cyclohexenone13215-88-82-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one5164-78-3DTXSID20863497Tabanone

Cross References

Trusted external identifiers retained for this final record.

Cas
13215-88-8
Herb
HBIN010337
Tcmsp
MOL004742
Sym Map
SMIT06602
Pub Chem
10763118645216
Tcmbank
TCMBANKIN012050
Etcm Ingredient
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-A7C307CD1C18

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3
Mol Wt
190.286
Cas Id
13215-88-8
Smiles
CC=CC=C1C(=CC(=O)CC1(C)C)C
Mol Log P
3.434200000000002
Version
v1,v2
In Ch Ikey
CBQXHTWJSZXYSK-UHFFFAOYSA-N
Ob Score
23.078628723.07862923.079
Suppress
0
Num Hdonors
0
Drug Likeness
0.619
Num Hacceptors
1
Isomeric Smiles
CC=CC=C1C(=CC(=O)CC1(C)C)C
Molecule Weight
190.31
Canonical Smiles
CC=CC=C1C(=CC(=O)CC1(C)C)C
Herb Alias Names
13215-88-82-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-Tabanone4-(But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enone4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one(Z,Z/Z,E)-tobacco cyclohexenone5164-78-32-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl-(E)-4-((E)-But-2-en-1-ylidene)-3,5,5-trimethylcyclohex-2-enoneDTXSID20863497
Molecular Weight
190.140
Molecular Weight
190.28
Molecular Formula
C13H18O
Molecular Formula
C13H18O
Molecular Formula
C13H18O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.737
Quantitative Estimate Of Drug Likeness（Qed）
0.619