3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H14O2 — CID 130038022

IUPAC3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=C(O)C(=O)C2CC1C2(C)C
InChIInChI=1S/C10H14O2/c1-5-6-4-7(10(6,2)3)9(12)8(5)11/h6-7,11H,4H2,1-3H3
InChIKeyQHAVDLREFOOREO-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds

About 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 130038022) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID130038022
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=C(O)C(=O)C2CC1C2(C)C
InChIInChI=1S/C10H14O2/c1-5-6-4-7(10(6,2)3)9(12)8(5)11/h6-7,11H,4H2,1-3H3
InChIKeyQHAVDLREFOOREO-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,5R)-2,6,6-trimethyl-4-oxo-3-bicyclo[3.1.1]hept-2-enyl]acetaldehyde
CID 10888770
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one
CID 10637700
(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11019388
(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one
CID 100935387
(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
CID 22808178
(1S,3Z,5S)-3-hydroxyimino-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 98513300
(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione
CID 125484893
5-hydroxy-3,4-dimethyl-2,3-dihydro-1H-pyridin-6-one
CID 142451048

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 130038022) is 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=C(O)C(=O)C2CC1C2(C)C.
What is the InChIKey of 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is QHAVDLREFOOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-6-4-7(10(6,2)3)9(12)8(5)11/h6-7,11H,4H2,1-3H3.
What are the key properties of 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 130038022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).