3-hydroxybutyl benzoate

C11H14O3 — CID 570741

IUPAC3-hydroxybutyl benzoate
SMILESCC(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyZLYDSUAKIPQLNA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.61
Rot. Bonds4

About 3-hydroxybutyl benzoate

3-hydroxybutyl benzoate (PubChem CID 570741) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-hydroxybutyl benzoate.

Molecular Properties

Compound Name3-hydroxybutyl benzoate
PubChem CID570741
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-hydroxybutyl benzoate
SMILESCC(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyZLYDSUAKIPQLNA-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl benzoate?
The IUPAC name of 3-hydroxybutyl benzoate (CID 570741) is 3-hydroxybutyl benzoate.
What is the SMILES notation for 3-hydroxybutyl benzoate?
The canonical SMILES for 3-hydroxybutyl benzoate is CC(O)CCOC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxybutyl benzoate?
The InChIKey is ZLYDSUAKIPQLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 3-hydroxybutyl benzoate?
3-hydroxybutyl benzoate has a molecular weight of 194.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl benzoate is sourced from PubChem (CID 570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).