3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one

C12H16O — CID 130037951

IUPAC3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)=C=CC1C(=O)C2CCC1C2
InChIInChI=1S/C12H16O/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13/h6,9-11H,4-5,7H2,1-2H3
InChIKeyCWMAEPMYLAMZPY-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.72
Rot. Bonds1

About 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one

3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 130037951) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one
PubChem CID130037951
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)=C=CC1C(=O)C2CCC1C2
InChIInChI=1S/C12H16O/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13/h6,9-11H,4-5,7H2,1-2H3
InChIKeyCWMAEPMYLAMZPY-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
CID 131111268
7-hydroxybicyclo[3.2.1]octan-6-one
CID 15203399
(3-oxo-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-methylpropanoate
CID 59602429
(2R)-2-methyl-3-methylidenebicyclo[2.2.1]heptane
CID 91747572
3-[2-fluoro-2-(trioxidanylsulfanyl)propoxy]bicyclo[2.2.1]heptan-2-one
CID 59547563
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
3-hydroxybicyclo[3.2.1]octan-2-one
CID 130037946
3-oxobicyclo[2.2.2]octane-2-carbonitrile
CID 141363819
(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 98112978
3-benzyl-4-hydroxy-3-azabicyclo[3.2.1]octan-2-one
CID 139809899
(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
CID 70668351

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one (CID 130037951) is 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one is CC(C)=C=CC1C(=O)C2CCC1C2.
What is the InChIKey of 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is CWMAEPMYLAMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-8(2)3-6-11-9-4-5-10(7-9)12(11)13/h6,9-11H,4-5,7H2,1-2H3.
What are the key properties of 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one?
3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 130037951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).