3-hydroxy-4-phenylbutan-2-one

C10H12O2 — CID 6428929

IUPAC3-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)C(O)Cc1ccccc1
InChIInChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyQBCUUJGHWFKMDC-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.18
Rot. Bonds3

About 3-hydroxy-4-phenylbutan-2-one

3-hydroxy-4-phenylbutan-2-one (PubChem CID 6428929) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-phenylbutan-2-one
PubChem CID6428929
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)C(O)Cc1ccccc1
InChIInChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyQBCUUJGHWFKMDC-UHFFFAOYSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenylbutan-2-one?
The IUPAC name of 3-hydroxy-4-phenylbutan-2-one (CID 6428929) is 3-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for 3-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for 3-hydroxy-4-phenylbutan-2-one is CC(=O)C(O)Cc1ccccc1.
What is the InChIKey of 3-hydroxy-4-phenylbutan-2-one?
The InChIKey is QBCUUJGHWFKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3.
What are the key properties of 3-hydroxy-4-phenylbutan-2-one?
3-hydroxy-4-phenylbutan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 6428929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).