methyl 3-(5-oxopentyl)benzoate

C13H16O3 — CID 13244315

IUPACmethyl 3-(5-oxopentyl)benzoate
SMILESCOC(=O)c1cccc(CCCCC=O)c1
InChIInChI=1S/C13H16O3/c1-16-13(15)12-8-5-7-11(10-12)6-3-2-4-9-14/h5,7-10H,2-4,6H2,1H3
InChIKeyFDVGPTKHUVMSEA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-(5-oxopentyl)benzoate

methyl 3-(5-oxopentyl)benzoate (PubChem CID 13244315) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-(5-oxopentyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(5-oxopentyl)benzoate
PubChem CID13244315
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-(5-oxopentyl)benzoate
SMILESCOC(=O)c1cccc(CCCCC=O)c1
InChIInChI=1S/C13H16O3/c1-16-13(15)12-8-5-7-11(10-12)6-3-2-4-9-14/h5,7-10H,2-4,6H2,1H3
InChIKeyFDVGPTKHUVMSEA-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.38
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'}

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Related Compounds

methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
8-(3-acetylphenyl)octanal
CID 177486037
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
3-(12-oxododecyl)benzoic acid
CID 87632066
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366
methyl 3-(acetamidomethyl)benzoate
CID 20717921

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxopentyl)benzoate?
The IUPAC name of methyl 3-(5-oxopentyl)benzoate (CID 13244315) is methyl 3-(5-oxopentyl)benzoate.
What is the SMILES notation for methyl 3-(5-oxopentyl)benzoate?
The canonical SMILES for methyl 3-(5-oxopentyl)benzoate is COC(=O)c1cccc(CCCCC=O)c1.
What is the InChIKey of methyl 3-(5-oxopentyl)benzoate?
The InChIKey is FDVGPTKHUVMSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)12-8-5-7-11(10-12)6-3-2-4-9-14/h5,7-10H,2-4,6H2,1H3.
What are the key properties of methyl 3-(5-oxopentyl)benzoate?
methyl 3-(5-oxopentyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxopentyl)benzoate is sourced from PubChem (CID 13244315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).