ITCMDBv1
IngredientID 3292

3,4,5-trimethyl-2-cyclopenten-1-one

C8H12O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3292
Core Entity Id
6845
Source Entity Count
1
Preferred Name
3,4,5-trimethyl-2-cyclopenten-1-one
Name En
Pubchem Id
41520
Smiles Canonical
CC1C(C(=O)C=C1C)C
Molecular Formula
C8H12O
Molecular Weight
124.1830
Inchikey
LPBXNOSWWUFYQN-UHFFFAOYSA-N
Inchi
InChI=1S/C8H12O/c1-5-4-8(9)7(3)6(5)2/h4,6-7H,1-3H3
Isomeric Smiles
CC1C(C(=O)C=C1C)C
Cas Id
Ob Score
Mol Logp
1.7876
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,4,5-Trimethyl-2-Cyclopenten-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-Trimethyl-2-Cyclopenten-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-trimethyl-2-Cyclopenten-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-trimethyl-2-cyclopenten-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,5-trimethyl-2-cyclopenten-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Cyclopenten-1-one, 3,4,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopenten-1-one, 3,4,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethylcyclopent-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethylcyclopent-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-trimethylcyclopent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trimethylcyclopent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
55683-21-1
Role
alias
Source
HERB_v2
Preferred
No
Name
55683-21-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229311
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229311
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20971041
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20971041
Role
alias
Source
itcmdb_public
Preferred
No
Name
LPBXNOSWWUFYQN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LPBXNOSWWUFYQN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20962958
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20962958
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6895210
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6895210
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Cyclopenten-1-one, 3,4,5-trimethyl-3,4,5-Trimethylcyclopent-2-enone3,4,5-trimethylcyclopent-2-en-1-one55683-21-1CHEBI:229311DTXSID20971041LPBXNOSWWUFYQN-UHFFFAOYSA-NSCHEMBL20962958SCHEMBL6895210

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007307
Npass
NPC39347
Tcmid
40607
Sym Map
SMIT20975
Pub Chem
41520
Tcmbank
TCMBANKIN014947
Itcmdb Generated
ITX-INGREDIENT-3A7BD5FB6FF4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C8H12O/c1-5-4-8(9)7(3)6(5)2/h4,6-7H,1-3H3
Mol Wt
124.183
Smiles
CC1C(C(=O)C=C1C)C
Mol Log P
1.7876
Version
v2
In Ch Ikey
LPBXNOSWWUFYQN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.481
Num Hacceptors
1
Isomeric Smiles
CC1C(C(=O)C=C1C)C
Canonical Smiles
CC1C(C(=O)C=C1C)C
Herb Alias Names
3,4,5-trimethylcyclopent-2-en-1-one55683-21-12-Cyclopenten-1-one, 3,4,5-trimethyl-SCHEMBL6895210SCHEMBL20962958DTXSID20971041CHEBI:229311LPBXNOSWWUFYQN-UHFFFAOYSA-N3,4,5-Trimethylcyclopent-2-enone
Molecular Weight
124.18 g/mol
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Num Rotatable Bonds
0