[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate

C12H18O3 — CID 10856746

IUPAC[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=C(C)C)C(=O)C[C@@H]1C
InChIInChI=1S/C12H18O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h8,12H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyKDOBXEUKASUCHE-QPUJVOFHSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds1

About [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate

[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate (PubChem CID 10856746) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
PubChem CID10856746
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=C(C)C)C(=O)C[C@@H]1C
InChIInChI=1S/C12H18O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h8,12H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyKDOBXEUKASUCHE-QPUJVOFHSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate
CID 56647303
4-Hydroxypulegone
CID 129674208
1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
CID 135080509
2-Methyl-5-(1-methylethylidene)cyclohexyl propionate
CID 108315
2-Methyl-5-(1-methylethylidene)cyclohexyl acetate
CID 114528
2-Cyclohexen-1-one, 3-[2-(acetyloxy)butyl]-2,4,4-trimethyl-
CID 606010
[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate
CID 10062110
1-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propan-2-yl propanoate
CID 21601676
Ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
CID 13372544
Propan-2-yl 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
CID 21538218
6-(Carbethoxymethyl)-3-methyl-2-cyclohexen-1-one
CID 21671608
Ethyl 4-propan-2-ylidenecyclohexane-1-carboxylate
CID 89052571

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate?
The IUPAC name of [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate (CID 10856746) is [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate is CC(=O)O[C@@H]1CC(=C(C)C)C(=O)C[C@@H]1C.
What is the InChIKey of [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate?
The InChIKey is KDOBXEUKASUCHE-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h8,12H,5-6H2,1-4H3/t8-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate?
[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate is sourced from PubChem (CID 10856746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).