ITCMDBv1
IngredientID 102

2-[(1s)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate

C12H18O3

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Herb: 2Ingredient: 1Target: 15Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
102
Core Entity Id
1021
Source Entity Count
1
Preferred Name
2-[(1s)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Name En
Pubchem Id
2728764
Smiles Canonical
CC1=CCC(CC1=O)C(C)(C)OC(=O)C
Molecular Formula
C12H18O3
Molecular Weight
210.2730
Inchikey
FTCAQUBXEGKQTD-JTQLQIEISA-N
Inchi
InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m0/s1
Isomeric Smiles
CC1=CC[C@@H](CC1=O)C(C)(C)OC(=O)C
Cas Id
86421-35-4
Ob Score
29.6670
Mol Logp
2.2535
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.6560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-[(1S)-4-Methyl-5-Oxo-1-Cyclohex-3-Enyl]Propan-2-Yl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(1S)-4-Methyl-5-Oxo-1-Cyclohex-3-Enyl]Propan-2-Yl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(1s)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(1s)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[1-methyl-1-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]ethyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [1-[(1S)-5-keto-4-methyl-1-cyclohex-3-enyl]-1-methyl-ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [1-methyl-1-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
8-Acetoxy-Carvotanacetone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-acetoxy-carvotanacetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(R)-8-Acetoxycarvotanacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Acetoxy-1-p-menthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Acetoxycarvotanacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
87578-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60337127
Role
alias
Source
HERB_v2
Preferred
No
Name
FTCAQUBXEGKQTD-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8071213
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-6-en-2-one, 8-hydroxy-, acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl ethanoate[1-methyl-1-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]ethyl] acetateacetic acid [1-[(1S)-5-keto-4-methyl-1-cyclohex-3-enyl]-1-methyl-ethyl] esteracetic acid [1-methyl-1-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]ethyl] ester8-Acetoxy-Carvotanacetone(R)-8-Acetoxycarvotanacetone2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-8-Acetoxy-1-p-menthen-6-one8-Acetoxycarvotanacetone87578-93-6DTXSID60337127FTCAQUBXEGKQTD-UHFFFAOYSA-NSCHEMBL8071213p-Menth-6-en-2-one, 8-hydroxy-, acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
86421-35-4
Herb
HBIN003604HBIN013604
Npass
NPC139065
Tcmid
34243
Tcmsp
MOL011613
Sym Map
SMIT12486SMIT22028
Tcm Id
24605
Pub Chem
2728764538920
Tcmbank
TCMBANKIN019543TCMBANKIN000809TCMBANKIN059991
Etcm Ingredient
2-[(1S)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate
Itcmdb Generated
ITX-INGREDIENT-A5ACFC9EBEE8ITX-INGREDIENT-0C31DF47208D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m0/s1
Mol Wt
210.273
Cas Id
86421-35-4
Smiles
CC1=CCC(CC1=O)C(C)(C)OC(=O)C
Mol Log P
2.253500000000001
Version
v1,v2
In Ch Ikey
FTCAQUBXEGKQTD-JTQLQIEISA-N
Ob Score
29.66729.66743529.66743503
Suppress
0
Num Hdonors
0
Drug Likeness
0.656
Num Hacceptors
3
Isomeric Smiles
CC1=CC[C@@H](CC1=O)C(C)(C)OC(=O)C
Molecule Weight
210.3
Canonical Smiles
CC1=CCC(CC1=O)C(C)(C)OC(=O)C
Molecular Weight
210.130
Molecular Weight
210.27
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.518