2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one

C11H16O — CID 130037359

IUPAC2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
SMILESCC1(C)C=CC2C(=O)C(C)(C)C21
InChIInChI=1S/C11H16O/c1-10(2)6-5-7-8(10)11(3,4)9(7)12/h5-8H,1-4H3
InChIKeyWWZNBPUZQDFLRB-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds

About 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one

2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one (PubChem CID 130037359) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
PubChem CID130037359
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
SMILESCC1(C)C=CC2C(=O)C(C)(C)C21
InChIInChI=1S/C11H16O/c1-10(2)6-5-7-8(10)11(3,4)9(7)12/h5-8H,1-4H3
InChIKeyWWZNBPUZQDFLRB-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3,3-dimethylcyclobutene
CID 174786125
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
CID 72814704
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
9,9,10-trimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 75168772
(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 46192244
(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 101125014
(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one
CID 162402216
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one
CID 14379642
(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155929363

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one (CID 130037359) is 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one is CC1(C)C=CC2C(=O)C(C)(C)C21.
What is the InChIKey of 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is WWZNBPUZQDFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-10(2)6-5-7-8(10)11(3,4)9(7)12/h5-8H,1-4H3.
What are the key properties of 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one?
2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 164.25 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 130037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).