sodium 2-pentylbenzoate

C12H15NaO2 — CID 23698943

IUPACsodium 2-pentylbenzoate
SMILESCCCCCc1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C12H16O2.Na/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZTVNCTPQNPIFEP-UHFFFAOYSA-M
MW214.24 g/mol
LogP-1.21
Rot. Bonds5

About sodium 2-pentylbenzoate

sodium 2-pentylbenzoate (PubChem CID 23698943) has the molecular formula C12H15NaO2 and a molecular weight of 214.24 g/mol. Its IUPAC name is sodium 2-pentylbenzoate.

Molecular Properties

Compound Namesodium 2-pentylbenzoate
PubChem CID23698943
Molecular FormulaC12H15NaO2
Molecular Weight214.24 g/mol
Exact Mass214.10
IUPAC Namesodium 2-pentylbenzoate
SMILESCCCCCc1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C12H16O2.Na/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZTVNCTPQNPIFEP-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'}

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Related Compounds

potassium 2-pentylbenzoate
CID 175429572
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
barium(2+);bis(2-propylbenzoate)
CID 101299930
CID 101317916
CID 101317916
CID 101318072
CID 101318072
CID 101317976
CID 101317976
sodium 3-butyl-2-methylbenzoate
CID 67715535

Frequently Asked Questions

What is the IUPAC name of sodium 2-pentylbenzoate?
The IUPAC name of sodium 2-pentylbenzoate (CID 23698943) is sodium 2-pentylbenzoate.
What is the SMILES notation for sodium 2-pentylbenzoate?
The canonical SMILES for sodium 2-pentylbenzoate is CCCCCc1ccccc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-pentylbenzoate?
The InChIKey is ZTVNCTPQNPIFEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2.Na/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-pentylbenzoate?
sodium 2-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 2-pentylbenzoate is sourced from PubChem (CID 23698943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).