3-benzylpentanoic acid

C12H16O2 — CID 57185920

IUPAC3-benzylpentanoic acid
SMILESCCC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H16O2/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyIUPRIAQWPHFJRZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.73
Rot. Bonds5

About 3-benzylpentanoic acid

3-benzylpentanoic acid (PubChem CID 57185920) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-benzylpentanoic acid.

Molecular Properties

Compound Name3-benzylpentanoic acid
PubChem CID57185920
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-benzylpentanoic acid
SMILESCCC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H16O2/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyIUPRIAQWPHFJRZ-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-1-cyclopropylpentan-1-one
CID 142258959
2-ethylbutylbenzene;methane
CID 158777195
2-benzylbutanedioic acid;ethanol
CID 174894815
(2R)-2-benzylbutan-1-amine
CID 42325983
(3S)-3-(aminomethyl)-5-methyl-6-phenylhexanoic acid
CID 70083704
3-chloro-4-phenylbutanoic acid
CID 22472024
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652

Frequently Asked Questions

What is the IUPAC name of 3-benzylpentanoic acid?
The IUPAC name of 3-benzylpentanoic acid (CID 57185920) is 3-benzylpentanoic acid.
What is the SMILES notation for 3-benzylpentanoic acid?
The canonical SMILES for 3-benzylpentanoic acid is CCC(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-benzylpentanoic acid?
The InChIKey is IUPRIAQWPHFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14).
What are the key properties of 3-benzylpentanoic acid?
3-benzylpentanoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpentanoic acid is sourced from PubChem (CID 57185920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).