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

C14H22O3 — CID 10799963

IUPACethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate
SMILESC=CC[C@@H]1C(=O)CCC[C@H]1CCC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-6-12-11(7-5-8-13(12)15)9-10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m0/s1
InChIKeyBIVXFULHONJLLQ-RYUDHWBXSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds6

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

ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate (PubChem CID 10799963) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate
PubChem CID10799963
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate
SMILESC=CC[C@@H]1C(=O)CCC[C@H]1CCC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-6-12-11(7-5-8-13(12)15)9-10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m0/s1
InChIKeyBIVXFULHONJLLQ-RYUDHWBXSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate?
The IUPAC name of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate (CID 10799963) is ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate is C=CC[C@@H]1C(=O)CCC[C@H]1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate?
The InChIKey is BIVXFULHONJLLQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-6-12-11(7-5-8-13(12)15)9-10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12-/m0/s1.
What are the key properties of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate?
ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate is sourced from PubChem (CID 10799963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).