4-(1-carboxypentan-2-yl)benzoic acid

C13H16O4 — CID 83959455

IUPAC4-(1-carboxypentan-2-yl)benzoic acid
SMILESCCCC(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-2-3-11(8-12(14)15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyQCEQDDUFCCBZMO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.74
Rot. Bonds6

About 4-(1-carboxypentan-2-yl)benzoic acid

4-(1-carboxypentan-2-yl)benzoic acid (PubChem CID 83959455) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(1-carboxypentan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxypentan-2-yl)benzoic acid
PubChem CID83959455
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(1-carboxypentan-2-yl)benzoic acid
SMILESCCCC(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-2-3-11(8-12(14)15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyQCEQDDUFCCBZMO-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)hexanoic acid
CID 23456891
4-(3,11-diphenyltetradecan-7-yl)benzoic acid
CID 134941596
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
4-[(3S)-3-carboxyhexanoyl]benzoic acid
CID 125465911
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
propanoic acid;terephthalic acid
CID 158352815
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypentan-2-yl)benzoic acid?
The IUPAC name of 4-(1-carboxypentan-2-yl)benzoic acid (CID 83959455) is 4-(1-carboxypentan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1-carboxypentan-2-yl)benzoic acid?
The canonical SMILES for 4-(1-carboxypentan-2-yl)benzoic acid is CCCC(CC(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-carboxypentan-2-yl)benzoic acid?
The InChIKey is QCEQDDUFCCBZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-11(8-12(14)15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(1-carboxypentan-2-yl)benzoic acid?
4-(1-carboxypentan-2-yl)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypentan-2-yl)benzoic acid is sourced from PubChem (CID 83959455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).