[3-(5-oxopentyl)phenyl] propanoate

C14H18O3 — CID 54228537

IUPAC[3-(5-oxopentyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CCCCC=O)c1
InChIInChI=1S/C14H18O3/c1-2-14(16)17-13-9-6-8-12(11-13)7-4-3-5-10-15/h6,8-11H,2-5,7H2,1H3
InChIKeyFXARYPFYZDCVFY-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.91
Rot. Bonds7

About [3-(5-oxopentyl)phenyl] propanoate

[3-(5-oxopentyl)phenyl] propanoate (PubChem CID 54228537) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is [3-(5-oxopentyl)phenyl] propanoate.

Molecular Properties

Compound Name[3-(5-oxopentyl)phenyl] propanoate
PubChem CID54228537
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name[3-(5-oxopentyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CCCCC=O)c1
InChIInChI=1S/C14H18O3/c1-2-14(16)17-13-9-6-8-12(11-13)7-4-3-5-10-15/h6,8-11H,2-5,7H2,1H3
InChIKeyFXARYPFYZDCVFY-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(5-oxopentyl)phenyl] propanoate with MolForge

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

Launch Full Analysis

Related Compounds

7-(3-methoxyphenyl)heptanal
CID 86640154
4-(3-methoxyphenyl)butanal
CID 10821200
[3-(aminomethyl)phenyl] propanoate
CID 174426533
methyl 2-[3-(4-oxobutyl)phenoxy]acetate
CID 21221318
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
methyl 3-(5-oxopentyl)benzoate
CID 13244315
8-(3-acetylphenyl)octanal
CID 177486037
[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
CID 170270984
3-(12-oxododecyl)benzoic acid
CID 87632066
[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
CID 148877462
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
5-(3-aminophenyl)pentanal
CID 54510654

Frequently Asked Questions

What is the IUPAC name of [3-(5-oxopentyl)phenyl] propanoate?
The IUPAC name of [3-(5-oxopentyl)phenyl] propanoate (CID 54228537) is [3-(5-oxopentyl)phenyl] propanoate.
What is the SMILES notation for [3-(5-oxopentyl)phenyl] propanoate?
The canonical SMILES for [3-(5-oxopentyl)phenyl] propanoate is CCC(=O)Oc1cccc(CCCCC=O)c1.
What is the InChIKey of [3-(5-oxopentyl)phenyl] propanoate?
The InChIKey is FXARYPFYZDCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-14(16)17-13-9-6-8-12(11-13)7-4-3-5-10-15/h6,8-11H,2-5,7H2,1H3.
What are the key properties of [3-(5-oxopentyl)phenyl] propanoate?
[3-(5-oxopentyl)phenyl] propanoate has a molecular weight of 234.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-oxopentyl)phenyl] propanoate is sourced from PubChem (CID 54228537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).