4-[(3S)-3-carboxyhexanoyl]benzoic acid

C14H16O5 — CID 125465911

IUPAC4-[(3S)-3-carboxyhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16O5/c1-2-3-11(14(18)19)8-12(15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyAAFRWSMNPSSNFG-NSHDSACASA-N
MW264.28 g/mol
LogP2.46
Rot. Bonds7

About 4-[(3S)-3-carboxyhexanoyl]benzoic acid

4-[(3S)-3-carboxyhexanoyl]benzoic acid (PubChem CID 125465911) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[(3S)-3-carboxyhexanoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-carboxyhexanoyl]benzoic acid
PubChem CID125465911
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-[(3S)-3-carboxyhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16O5/c1-2-3-11(14(18)19)8-12(15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyAAFRWSMNPSSNFG-NSHDSACASA-N
XLogP2.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
(2S)-2-propylbutanedioic acid
CID 12648185
benzyl 2-phenacylpentanoate
CID 174539289
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2-ethylpentanoic acid
CID 158993232
propanoic acid;terephthalic acid
CID 158352815
2-ethylpentanoic acid
CID 30020
phenacyl 2-propylpentanoate
CID 3018234
2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-carboxyhexanoyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-carboxyhexanoyl]benzoic acid (CID 125465911) is 4-[(3S)-3-carboxyhexanoyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-carboxyhexanoyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-carboxyhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[(3S)-3-carboxyhexanoyl]benzoic acid?
The InChIKey is AAFRWSMNPSSNFG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O5/c1-2-3-11(14(18)19)8-12(15)9-4-6-10(7-5-9)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-carboxyhexanoyl]benzoic acid?
4-[(3S)-3-carboxyhexanoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-carboxyhexanoyl]benzoic acid is sourced from PubChem (CID 125465911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).