1-hydroxypentan-3-yl benzoate

C12H16O3 — CID 66896563

IUPAC1-hydroxypentan-3-yl benzoate
SMILESCCC(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyLAZPSJVCVKNHEE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.00
Rot. Bonds5

About 1-hydroxypentan-3-yl benzoate

1-hydroxypentan-3-yl benzoate (PubChem CID 66896563) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-hydroxypentan-3-yl benzoate.

Molecular Properties

Compound Name1-hydroxypentan-3-yl benzoate
PubChem CID66896563
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-hydroxypentan-3-yl benzoate
SMILESCCC(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyLAZPSJVCVKNHEE-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

octan-3-yl benzoate
CID 12820016
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
decan-4-yl benzoate
CID 13141769
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentan-3-yl benzoate?
The IUPAC name of 1-hydroxypentan-3-yl benzoate (CID 66896563) is 1-hydroxypentan-3-yl benzoate.
What is the SMILES notation for 1-hydroxypentan-3-yl benzoate?
The canonical SMILES for 1-hydroxypentan-3-yl benzoate is CCC(CCO)OC(=O)c1ccccc1.
What is the InChIKey of 1-hydroxypentan-3-yl benzoate?
The InChIKey is LAZPSJVCVKNHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3.
What are the key properties of 1-hydroxypentan-3-yl benzoate?
1-hydroxypentan-3-yl benzoate has a molecular weight of 208.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentan-3-yl benzoate is sourced from PubChem (CID 66896563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).