4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one

C12H16O2 — CID 559566

IUPAC4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3
InChIKeySWGMZUHZYZRQJR-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.34
Rot. Bonds3

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

4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one (PubChem CID 559566) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one
PubChem CID559566
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3
InChIKeySWGMZUHZYZRQJR-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one?
The IUPAC name of 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one (CID 559566) is 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one?
The canonical SMILES for 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one is CC(=O)C(C)(C)C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one?
The InChIKey is SWGMZUHZYZRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3.
What are the key properties of 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one?
4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethyl-4-phenylbutan-2-one is sourced from PubChem (CID 559566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).