3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one

C16H22O3 — CID 116538472

IUPAC3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one
SMILESCCOc1ccc(C2(C)CCC(=O)C2)cc1OCC
InChIInChI=1S/C16H22O3/c1-4-18-14-7-6-12(10-15(14)19-5-2)16(3)9-8-13(17)11-16/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyXZYKYIAZHZSNAL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.49
Rot. Bonds5

About 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one

3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one (PubChem CID 116538472) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one
PubChem CID116538472
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one
SMILESCCOc1ccc(C2(C)CCC(=O)C2)cc1OCC
InChIInChI=1S/C16H22O3/c1-4-18-14-7-6-12(10-15(14)19-5-2)16(3)9-8-13(17)11-16/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyXZYKYIAZHZSNAL-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one (CID 116538472) is 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one is CCOc1ccc(C2(C)CCC(=O)C2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one?
The InChIKey is XZYKYIAZHZSNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-18-14-7-6-12(10-15(14)19-5-2)16(3)9-8-13(17)11-16/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one?
3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one has a molecular weight of 262.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-3-methylcyclopentan-1-one is sourced from PubChem (CID 116538472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).