4-hydroxy-4-methyl-1-phenylpentan-3-one

C12H16O2 — CID 868233

IUPAC4-hydroxy-4-methyl-1-phenylpentan-3-one
SMILESCC(C)(O)C(=O)CCc1ccccc1
InChIInChI=1S/C12H16O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyMSFQJRXMUIHYQL-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.96
Rot. Bonds4

About 4-hydroxy-4-methyl-1-phenylpentan-3-one

4-hydroxy-4-methyl-1-phenylpentan-3-one (PubChem CID 868233) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-1-phenylpentan-3-one
PubChem CID868233
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-hydroxy-4-methyl-1-phenylpentan-3-one
SMILESCC(C)(O)C(=O)CCc1ccccc1
InChIInChI=1S/C12H16O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyMSFQJRXMUIHYQL-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-1-phenylpentan-3-one?
The IUPAC name of 4-hydroxy-4-methyl-1-phenylpentan-3-one (CID 868233) is 4-hydroxy-4-methyl-1-phenylpentan-3-one.
What is the SMILES notation for 4-hydroxy-4-methyl-1-phenylpentan-3-one?
The canonical SMILES for 4-hydroxy-4-methyl-1-phenylpentan-3-one is CC(C)(O)C(=O)CCc1ccccc1.
What is the InChIKey of 4-hydroxy-4-methyl-1-phenylpentan-3-one?
The InChIKey is MSFQJRXMUIHYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,14)11(13)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 4-hydroxy-4-methyl-1-phenylpentan-3-one?
4-hydroxy-4-methyl-1-phenylpentan-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).