4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one

C9H10O2 — CID 72814704

IUPAC4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
SMILESCC1(O)C=CC2C(=O)C=CC21
InChIInChI=1S/C9H10O2/c1-9(11)5-4-6-7(9)2-3-8(6)10/h2-7,11H,1H3
InChIKeyOUHPNGOGIOWYAS-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.68
Rot. Bonds

About 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one

4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one (PubChem CID 72814704) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
PubChem CID72814704
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
SMILESCC1(O)C=CC2C(=O)C=CC21
InChIInChI=1S/C9H10O2/c1-9(11)5-4-6-7(9)2-3-8(6)10/h2-7,11H,1H3
InChIKeyOUHPNGOGIOWYAS-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
4-hydroxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 10997780
6-hydroxy-6-methyl-2-(4-methylphenyl)pyran-3-one
CID 102263079
(1R)-bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 71445549
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 13037815
2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
CID 130037359
1,2,4-trimethylcyclohexa-3,5-diene-1,3-diol
CID 70468313
5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid
CID 12702300
3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 134853867
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one?
The IUPAC name of 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one (CID 72814704) is 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one is CC1(O)C=CC2C(=O)C=CC21.
What is the InChIKey of 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one?
The InChIKey is OUHPNGOGIOWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-9(11)5-4-6-7(9)2-3-8(6)10/h2-7,11H,1H3.
What are the key properties of 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one?
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one is sourced from PubChem (CID 72814704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).