ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate

C12H18O3 — CID 11413164

IUPACethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C12H18O3/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyXIFJYUOBLZQSEV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate

ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 11413164) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate
PubChem CID11413164
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C12H18O3/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyXIFJYUOBLZQSEV-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate (CID 11413164) is ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate is C=CCC1CCCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is XIFJYUOBLZQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate?
ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 11413164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).