3-carboxy-5-pentylbenzoate

C13H15O4- — CID 59222613

IUPAC3-carboxy-5-pentylbenzoate
SMILESCCCCCc1cc(C(=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(14)15)8-11(7-9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyJGBVJNPBSKBARV-UHFFFAOYSA-M
MW235.26 g/mol
LogP1.48
Rot. Bonds6

About 3-carboxy-5-pentylbenzoate

3-carboxy-5-pentylbenzoate (PubChem CID 59222613) has the molecular formula C13H15O4- and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-carboxy-5-pentylbenzoate.

Molecular Properties

Compound Name3-carboxy-5-pentylbenzoate
PubChem CID59222613
Molecular FormulaC13H15O4-
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-carboxy-5-pentylbenzoate
SMILESCCCCCc1cc(C(=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(14)15)8-11(7-9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyJGBVJNPBSKBARV-UHFFFAOYSA-M
XLogP1.48
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihexylbenzoic acid
CID 141246135
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
3,5-dicarboxybenzoate
CID 5460728
sodium 4-decylbenzoate
CID 68743346
2-(3,5-dihexylphenyl)acetate
CID 140700736
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
lithium 3-butylbenzoate
CID 101299949
3-octadec-7-enylbenzoic acid
CID 142668812
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
2-(3,5-dipentylphenyl)acetic acid
CID 78319081

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-5-pentylbenzoate?
The IUPAC name of 3-carboxy-5-pentylbenzoate (CID 59222613) is 3-carboxy-5-pentylbenzoate.
What is the SMILES notation for 3-carboxy-5-pentylbenzoate?
The canonical SMILES for 3-carboxy-5-pentylbenzoate is CCCCCc1cc(C(=O)[O-])cc(C(=O)O)c1.
What is the InChIKey of 3-carboxy-5-pentylbenzoate?
The InChIKey is JGBVJNPBSKBARV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-5-9-6-10(12(14)15)8-11(7-9)13(16)17/h6-8H,2-5H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 3-carboxy-5-pentylbenzoate?
3-carboxy-5-pentylbenzoate has a molecular weight of 235.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-5-pentylbenzoate is sourced from PubChem (CID 59222613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).