1,2-dihydroxybutyl benzoate

C11H14O4 — CID 140652937

IUPAC1,2-dihydroxybutyl benzoate
SMILESCCC(O)C(O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-2-9(12)11(14)15-10(13)8-6-4-3-5-7-8/h3-7,9,11-12,14H,2H2,1H3
InChIKeyQJYYQMPEJFMGJR-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.93
Rot. Bonds4

About 1,2-dihydroxybutyl benzoate

1,2-dihydroxybutyl benzoate (PubChem CID 140652937) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1,2-dihydroxybutyl benzoate.

Molecular Properties

Compound Name1,2-dihydroxybutyl benzoate
PubChem CID140652937
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1,2-dihydroxybutyl benzoate
SMILESCCC(O)C(O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-2-9(12)11(14)15-10(13)8-6-4-3-5-7-8/h3-7,9,11-12,14H,2H2,1H3
InChIKeyQJYYQMPEJFMGJR-UHFFFAOYSA-N
XLogP0.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
1-aminopropyl benzoate;copper
CID 70588917
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
1-hydroxybutyl benzoate
CID 23042733
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
1-dimethoxyphosphorylpropyl benzoate
CID 134920574
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1-hydroxypentan-3-yl benzoate
CID 66896563
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
CID 164884937
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxybutyl benzoate?
The IUPAC name of 1,2-dihydroxybutyl benzoate (CID 140652937) is 1,2-dihydroxybutyl benzoate.
What is the SMILES notation for 1,2-dihydroxybutyl benzoate?
The canonical SMILES for 1,2-dihydroxybutyl benzoate is CCC(O)C(O)OC(=O)c1ccccc1.
What is the InChIKey of 1,2-dihydroxybutyl benzoate?
The InChIKey is QJYYQMPEJFMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-9(12)11(14)15-10(13)8-6-4-3-5-7-8/h3-7,9,11-12,14H,2H2,1H3.
What are the key properties of 1,2-dihydroxybutyl benzoate?
1,2-dihydroxybutyl benzoate has a molecular weight of 210.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxybutyl benzoate is sourced from PubChem (CID 140652937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).