4-hydroxy-3-methyl-4-phenylbutan-2-one

C11H14O2 — CID 12644628

IUPAC4-hydroxy-3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)C(O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3
InChIKeyPSMPCPHOQAAKLW-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.95
Rot. Bonds3

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

4-hydroxy-3-methyl-4-phenylbutan-2-one (PubChem CID 12644628) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-phenylbutan-2-one
PubChem CID12644628
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-hydroxy-3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)C(O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3
InChIKeyPSMPCPHOQAAKLW-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-phenylbutan-2-one?
The IUPAC name of 4-hydroxy-3-methyl-4-phenylbutan-2-one (CID 12644628) is 4-hydroxy-3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-4-phenylbutan-2-one is CC(=O)C(C)C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-methyl-4-phenylbutan-2-one?
The InChIKey is PSMPCPHOQAAKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8,11,13H,1-2H3.
What are the key properties of 4-hydroxy-3-methyl-4-phenylbutan-2-one?
4-hydroxy-3-methyl-4-phenylbutan-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 12644628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).