6-hydroxy-4,4-dimethyl-3H-chromen-2-one

C11H12O3 — CID 605996

IUPAC6-hydroxy-4,4-dimethyl-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(O)cc21
InChIInChI=1S/C11H12O3/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5,12H,6H2,1-2H3
InChIKeyUKYURFSTLUGMPH-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.98
Rot. Bonds

About 6-hydroxy-4,4-dimethyl-3H-chromen-2-one

6-hydroxy-4,4-dimethyl-3H-chromen-2-one (PubChem CID 605996) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 6-hydroxy-4,4-dimethyl-3H-chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4,4-dimethyl-3H-chromen-2-one
PubChem CID605996
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name6-hydroxy-4,4-dimethyl-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(O)cc21
InChIInChI=1S/C11H12O3/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5,12H,6H2,1-2H3
InChIKeyUKYURFSTLUGMPH-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-hydroxy-4,4-dimethyl-3H-chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4-dimethyl-3H-chromen-2-one?
The IUPAC name of 6-hydroxy-4,4-dimethyl-3H-chromen-2-one (CID 605996) is 6-hydroxy-4,4-dimethyl-3H-chromen-2-one.
What is the SMILES notation for 6-hydroxy-4,4-dimethyl-3H-chromen-2-one?
The canonical SMILES for 6-hydroxy-4,4-dimethyl-3H-chromen-2-one is CC1(C)CC(=O)Oc2ccc(O)cc21.
What is the InChIKey of 6-hydroxy-4,4-dimethyl-3H-chromen-2-one?
The InChIKey is UKYURFSTLUGMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5,12H,6H2,1-2H3.
What are the key properties of 6-hydroxy-4,4-dimethyl-3H-chromen-2-one?
6-hydroxy-4,4-dimethyl-3H-chromen-2-one has a molecular weight of 192.21 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4-dimethyl-3H-chromen-2-one is sourced from PubChem (CID 605996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).