2,4-dimethylbicyclo[3.2.2]non-6-en-3-one

C11H16O — CID 15922304

IUPAC2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
SMILESCC1C(=O)C(C)C2C=CC1CC2
InChIInChI=1S/C11H16O/c1-7-9-3-5-10(6-4-9)8(2)11(7)12/h3,5,7-10H,4,6H2,1-2H3
InChIKeyYYBBODMWMNWHPX-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds

About 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one

2,4-dimethylbicyclo[3.2.2]non-6-en-3-one (PubChem CID 15922304) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one.

Molecular Properties

Compound Name2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
PubChem CID15922304
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
SMILESCC1C(=O)C(C)C2C=CC1CC2
InChIInChI=1S/C11H16O/c1-7-9-3-5-10(6-4-9)8(2)11(7)12/h3,5,7-10H,4,6H2,1-2H3
InChIKeyYYBBODMWMNWHPX-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

(4S)-7-methylbicyclo[2.2.1]hept-2-ene
CID 143323028
(1R,4S,5R,6R)-5,6-dimethylbicyclo[2.2.2]oct-2-ene
CID 59956778
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4R,5R,8R,9R,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.2.25,8.02,11.04,9]octadeca-6,13-dien-10-one
CID 98103237
(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
CID 16744401
4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 59172851
(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101345009
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
CID 123686463
2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
CID 73120788

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one?
The IUPAC name of 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one (CID 15922304) is 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one.
What is the SMILES notation for 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one?
The canonical SMILES for 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one is CC1C(=O)C(C)C2C=CC1CC2.
What is the InChIKey of 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one?
The InChIKey is YYBBODMWMNWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-9-3-5-10(6-4-9)8(2)11(7)12/h3,5,7-10H,4,6H2,1-2H3.
What are the key properties of 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one?
2,4-dimethylbicyclo[3.2.2]non-6-en-3-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 2,4-dimethylbicyclo[3.2.2]non-6-en-3-one is sourced from PubChem (CID 15922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).