2-(1-hydroxypentyl)benzoate

C12H15O3- — CID 23069675

IUPAC2-(1-hydroxypentyl)benzoate
SMILESCCCCC(O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H16O3/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
InChIKeyIEZTYUMJKFZPEW-UHFFFAOYSA-M
MW207.25 g/mol
LogP1.27
Rot. Bonds5

About 2-(1-hydroxypentyl)benzoate

2-(1-hydroxypentyl)benzoate (PubChem CID 23069675) has the molecular formula C12H15O3- and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(1-hydroxypentyl)benzoate.

Molecular Properties

Compound Name2-(1-hydroxypentyl)benzoate
PubChem CID23069675
Molecular FormulaC12H15O3-
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name2-(1-hydroxypentyl)benzoate
SMILESCCCCC(O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H16O3/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
InChIKeyIEZTYUMJKFZPEW-UHFFFAOYSA-M
XLogP1.27
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sodium 2-(alpha-hydroxypentyl)benzoate
CID 86602306
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
potassium 2-pentylbenzoate
CID 175429572
1-(2-methylsulfanylphenyl)heptan-1-ol
CID 115783455
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 2-(1-hydroxypentyl)benzoate?
The IUPAC name of 2-(1-hydroxypentyl)benzoate (CID 23069675) is 2-(1-hydroxypentyl)benzoate.
What is the SMILES notation for 2-(1-hydroxypentyl)benzoate?
The canonical SMILES for 2-(1-hydroxypentyl)benzoate is CCCCC(O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(1-hydroxypentyl)benzoate?
The InChIKey is IEZTYUMJKFZPEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O3/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 2-(1-hydroxypentyl)benzoate?
2-(1-hydroxypentyl)benzoate has a molecular weight of 207.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentyl)benzoate is sourced from PubChem (CID 23069675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).