sodium 3-pentylbenzoate

C12H15NaO2 — CID 169082106

IUPACsodium 3-pentylbenzoate
SMILESCCCCCc1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C12H16O2.Na/c1-2-3-4-6-10-7-5-8-11(9-10)12(13)14;/h5,7-9H,2-4,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyMYKFZAVULHKNPN-UHFFFAOYSA-M
MW214.24 g/mol
LogP-1.21
Rot. Bonds5

About sodium 3-pentylbenzoate

sodium 3-pentylbenzoate (PubChem CID 169082106) has the molecular formula C12H15NaO2 and a molecular weight of 214.24 g/mol. Its IUPAC name is sodium 3-pentylbenzoate.

Molecular Properties

Compound Namesodium 3-pentylbenzoate
PubChem CID169082106
Molecular FormulaC12H15NaO2
Molecular Weight214.24 g/mol
Exact Mass214.10
IUPAC Namesodium 3-pentylbenzoate
SMILESCCCCCc1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C12H16O2.Na/c1-2-3-4-6-10-7-5-8-11(9-10)12(13)14;/h5,7-9H,2-4,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyMYKFZAVULHKNPN-UHFFFAOYSA-M
XLogP-1.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 3-pentylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-octylbenzoate
CID 140615261
lithium 3-butylbenzoate
CID 101299949
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
CID 101317929
CID 101317929
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
sodium 4-decylbenzoate
CID 68743346
barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
CID 101316028
acetyl 3-octylbenzoate
CID 57291540
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
3-carboxy-5-pentylbenzoate
CID 59222613

Frequently Asked Questions

What is the IUPAC name of sodium 3-pentylbenzoate?
The IUPAC name of sodium 3-pentylbenzoate (CID 169082106) is sodium 3-pentylbenzoate.
What is the SMILES notation for sodium 3-pentylbenzoate?
The canonical SMILES for sodium 3-pentylbenzoate is CCCCCc1cccc(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-pentylbenzoate?
The InChIKey is MYKFZAVULHKNPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2.Na/c1-2-3-4-6-10-7-5-8-11(9-10)12(13)14;/h5,7-9H,2-4,6H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-pentylbenzoate?
sodium 3-pentylbenzoate has a molecular weight of 214.24 g/mol, XLogP of -1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-pentylbenzoate is sourced from PubChem (CID 169082106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).