ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate

C18H24O3 — CID 103574804

IUPACethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(CC)cc2)CCCCC1=O
InChIInChI=1S/C18H24O3/c1-3-14-8-10-15(11-9-14)13-18(17(20)21-4-2)12-6-5-7-16(18)19/h8-11H,3-7,12-13H2,1-2H3
InChIKeyLTGOHIOBVMYVKT-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.48
Rot. Bonds5

About ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 103574804) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID103574804
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(CC)cc2)CCCCC1=O
InChIInChI=1S/C18H24O3/c1-3-14-8-10-15(11-9-14)13-18(17(20)21-4-2)12-6-5-7-16(18)19/h8-11H,3-7,12-13H2,1-2H3
InChIKeyLTGOHIOBVMYVKT-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 103574804) is ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2ccc(CC)cc2)CCCCC1=O.
What is the InChIKey of ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is LTGOHIOBVMYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-14-8-10-15(11-9-14)13-18(17(20)21-4-2)12-6-5-7-16(18)19/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).