ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate

C18H24O3 — CID 23650263

IUPACethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C18H24O3/c1-3-21-18(20)16(14-7-5-4-6-8-14)17(19)15-11-9-13(2)10-12-15/h9-12,14,16H,3-8H2,1-2H3
InChIKeyXPSNKYAZGUUZCS-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate

ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 23650263) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID23650263
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C18H24O3/c1-3-21-18(20)16(14-7-5-4-6-8-14)17(19)15-11-9-13(2)10-12-15/h9-12,14,16H,3-8H2,1-2H3
InChIKeyXPSNKYAZGUUZCS-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate (CID 23650263) is ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is XPSNKYAZGUUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-21-18(20)16(14-7-5-4-6-8-14)17(19)15-11-9-13(2)10-12-15/h9-12,14,16H,3-8H2,1-2H3.
What are the key properties of ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate?
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 288.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 23650263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).