ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate

C13H20O3 — CID 134981590

IUPACethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@H]1CCCC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C13H20O3/c1-4-16-13(15)8-11-10(9(2)3)6-5-7-12(11)14/h10-11H,2,4-8H2,1,3H3/t10-,11-/m1/s1
InChIKeyKNNZMPKAETYCHJ-GHMZBOCLSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate

ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 134981590) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID134981590
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@H]1CCCC(=O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C13H20O3/c1-4-16-13(15)8-11-10(9(2)3)6-5-7-12(11)14/h10-11H,2,4-8H2,1,3H3/t10-,11-/m1/s1
InChIKeyKNNZMPKAETYCHJ-GHMZBOCLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
ethyl 3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 359289
Ethyl 2-(1-ethoxyethenyl)-4,5-difluorocyclohexane-1-carboxylate
CID 169690764
Ethyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 10058967
Ethyl (1R,2R)-2-methylcyclohexane-5-one1-carboxylate
CID 11206192
Methyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 121015104
cyclohexyl 2-[(1R)-2-methylidenecyclohexyl]acetate
CID 10922543
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
7-Octenoic acid, 4-oxo-3-(1-oxo-4-penten-1-yl)-, ethyl ester
CID 12000590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate (CID 134981590) is ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@H]1CCCC(=O)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is KNNZMPKAETYCHJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-13(15)8-11-10(9(2)3)6-5-7-12(11)14/h10-11H,2,4-8H2,1,3H3/t10-,11-/m1/s1.
What are the key properties of ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate?
ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,6S)-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 134981590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).