ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate

C14H22O3 — CID 135056172

IUPACethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate
SMILESC=CC[C@]1(CCC(=O)OCC)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-3-9-14(10-6-5-7-12(14)15)11-8-13(16)17-4-2/h3H,1,4-11H2,2H3/t14-/m1/s1
InChIKeyCNLQERJCRCVUNW-CQSZACIVSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds6

About ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate

ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate (PubChem CID 135056172) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate
PubChem CID135056172
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate
SMILESC=CC[C@]1(CCC(=O)OCC)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-3-9-14(10-6-5-7-12(14)15)11-8-13(16)17-4-2/h3H,1,4-11H2,2H3/t14-/m1/s1
InChIKeyCNLQERJCRCVUNW-CQSZACIVSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
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 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
CID 5358766
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
Cyclohexaneacetic acid, 1-ethenyl-, ethyl ester
CID 11535746
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
1-Methyl-4-methylenecyclohexanecarboxylic acid ethyl ester
CID 10464955
3-(But-3-en-1-yl)-2-oxaspiro[4.5]decan-1-one
CID 118659687
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate?
The IUPAC name of ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate (CID 135056172) is ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate is C=CC[C@]1(CCC(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate?
The InChIKey is CNLQERJCRCVUNW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-9-14(10-6-5-7-12(14)15)11-8-13(16)17-4-2/h3H,1,4-11H2,2H3/t14-/m1/s1.
What are the key properties of ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate?
ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate is sourced from PubChem (CID 135056172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).