ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate

C15H18O3 — CID 11436540

IUPACethyl 2-oxo-1-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCCC1=O
InChIInChI=1S/C15H18O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyJLKRDWNOCHSCKP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.63
Rot. Bonds3

About ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate

ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate (PubChem CID 11436540) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-phenylcyclohexane-1-carboxylate
PubChem CID11436540
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-oxo-1-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCCC1=O
InChIInChI=1S/C15H18O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyJLKRDWNOCHSCKP-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenethyl phenylacetate
CID 7601
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Ethyl benzoylacetate
CID 7170
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
Propyl phenylacetate
CID 221641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate (CID 11436540) is ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate is CCOC(=O)C1(c2ccccc2)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate?
The InChIKey is JLKRDWNOCHSCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate?
ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 11436540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).