Sodium 2-(alpha-hydroxypentyl)benzoate

C12H15NaO3- — CID 86602306

IUPAC—
SMILESCCCCC(O)c1ccccc1C(=O)[O-].[Na]
InChIInChI=1S/C12H16O3.Na/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;/h4-7,11,13H,2-3,8H2,1H3,(H,14,15);/p-1
InChIKeyWSLMJDIPKWGDPZ-UHFFFAOYSA-M
MW230.24 g/mol
LogP0.89
Rot. Bonds5

About Sodium 2-(alpha-hydroxypentyl)benzoate

Sodium 2-(alpha-hydroxypentyl)benzoate (PubChem CID 86602306) has the molecular formula C12H15NaO3- and a molecular weight of 230.24 g/mol.

Molecular Properties

Compound NameSodium 2-(alpha-hydroxypentyl)benzoate
PubChem CID86602306
Molecular FormulaC12H15NaO3-
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name—
SMILESCCCCC(O)c1ccccc1C(=O)[O-].[Na]
InChIInChI=1S/C12H16O3.Na/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;/h4-7,11,13H,2-3,8H2,1H3,(H,14,15);/p-1
InChIKeyWSLMJDIPKWGDPZ-UHFFFAOYSA-M
XLogP0.89
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxypentyl)benzoate
CID 23069675
2-icosan-9-ylbenzoate
CID 23205653
2-[(1S)-1-carboxylatopropyl]benzoate
CID 7052967
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
1-(2-methylsulfanylphenyl)heptan-1-ol
CID 115783455
potassium 2-pentylbenzoate
CID 175429572
sodium 2-pentylbenzoate
CID 23698943
1-(2-chlorophenyl)hexan-1-ol
CID 62606389
5-bromo-2-[(1S)-1-hydroxypentyl]benzoic acid
CID 132525503
zinc bis(2-butoxybenzoate)
CID 67242742
zinc bis(2-heptylbenzoate)
CID 101299904

Frequently Asked Questions

What is the IUPAC name of Sodium 2-(alpha-hydroxypentyl)benzoate?
The IUPAC name of Sodium 2-(alpha-hydroxypentyl)benzoate (CID 86602306) is not available.
What is the SMILES notation for Sodium 2-(alpha-hydroxypentyl)benzoate?
The canonical SMILES for Sodium 2-(alpha-hydroxypentyl)benzoate is CCCCC(O)c1ccccc1C(=O)[O-].[Na].
What is the InChIKey of Sodium 2-(alpha-hydroxypentyl)benzoate?
The InChIKey is WSLMJDIPKWGDPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O3.Na/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;/h4-7,11,13H,2-3,8H2,1H3,(H,14,15);/p-1.
What are the key properties of Sodium 2-(alpha-hydroxypentyl)benzoate?
Sodium 2-(alpha-hydroxypentyl)benzoate has a molecular weight of 230.24 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 2-(alpha-hydroxypentyl)benzoate is sourced from PubChem (CID 86602306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).