ITCMDBv1
IngredientID 17762

(e)-4-[(1r)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one

C13H20O

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17762
Core Entity Id
22915
Source Entity Count
1
Preferred Name
(e)-4-[(1r)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Name En
Pubchem Id
11389922
Smiles Canonical
CC(=O)C=CC1C(=C)CCCC1(C)C
Molecular Formula
C13H20O
Molecular Weight
192.3020
Inchikey
SFEOKXHPFMOVRM-GUOLPTJISA-N
Inchi
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1
Isomeric Smiles
CC(=O)/C=C/[C@H]1C(=C)CCCC1(C)C
Cas Id
79-76-5
Ob Score
34.4080
Mol Logp
3.5141
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.4830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(E)-4-[(1R)-2,2-Dimethyl-6-Methylenecyclohexyl]But-3-En-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-4-[(1R)-2,2-Dimethyl-6-Methylenecyclohexyl]But-3-En-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-4-[(1r)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-4-[(1r)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-(R)-gamma-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-gamma-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-gamma-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylene-cyclohexyl]but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(r)-(-)-gamma-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49251
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49251
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27121562
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27121562
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-(R)-gamma-ionone(-)-gamma-ionone(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one(E)-4-[(1R)-2,2-dimethyl-6-methylene-cyclohexyl]but-3-en-2-one(E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one(r)-(-)-gamma-iononeCHEBI:49251Q27121562

Cross References

Trusted external identifiers retained for this final record.

Cas
79-76-5
Herb
HBIN024697
Tcmsp
MOL013267
Sym Map
SMIT13945
Pub Chem
11389922
Tcmbank
TCMBANKIN025578
Etcm Ingredient
(E)-4-[(1R)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one
Itcmdb Generated
ITX-INGREDIENT-3B9440EB3DD0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1
Mol Wt
192.302
Cas Id
79-76-5
Mol Log P
3.514100000000003
Version
v1,v2
In Ch Ikey
SFEOKXHPFMOVRM-GUOLPTJISA-N
Ob Score
34.40834.40804534.4080452
Suppress
0
Num Hdonors
0
Drug Likeness
0.483
Num Hacceptors
1
Isomeric Smiles
CC(=O)/C=C/[C@H]1C(=C)CCCC1(C)C
Molecule Weight
192.33
Canonical Smiles
CC(=O)C=CC1C(=C)CCCC1(C)C
Herb Alias Names
(-)-gamma-ionone(-)-(R)-gamma-ionone(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one(E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one(r)-(-)-gamma-iononeCHEBI:49251Q27121562
Molecular Weight
192.150
Molecular Weight
192.3
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.638
Quantitative Estimate Of Drug Likeness（Qed）
0.610