3-benzyl-4-hydroxybutan-2-one

C11H14O2 — CID 10866905

IUPAC3-benzyl-4-hydroxybutan-2-one
SMILESCC(=O)C(CO)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyQIEPEXBZWZNCAY-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.43
Rot. Bonds4

About 3-benzyl-4-hydroxybutan-2-one

3-benzyl-4-hydroxybutan-2-one (PubChem CID 10866905) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-benzyl-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxybutan-2-one
PubChem CID10866905
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-benzyl-4-hydroxybutan-2-one
SMILESCC(=O)C(CO)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyQIEPEXBZWZNCAY-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxybutan-2-one?
The IUPAC name of 3-benzyl-4-hydroxybutan-2-one (CID 10866905) is 3-benzyl-4-hydroxybutan-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxybutan-2-one?
The canonical SMILES for 3-benzyl-4-hydroxybutan-2-one is CC(=O)C(CO)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxybutan-2-one?
The InChIKey is QIEPEXBZWZNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3.
What are the key properties of 3-benzyl-4-hydroxybutan-2-one?
3-benzyl-4-hydroxybutan-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxybutan-2-one is sourced from PubChem (CID 10866905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).