1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone

C12H18O — CID 130038054

IUPAC1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
SMILESCC(=O)C1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-9(8(2)13)11-6-10(7)12(11,3)4/h5,9-11H,6H2,1-4H3
InChIKeyILLWTAHQGCZDOU-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.81
Rot. Bonds1

About 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone

1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone (PubChem CID 130038054) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone.

Molecular Properties

Compound Name1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
PubChem CID130038054
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
SMILESCC(=O)C1C=C(C)C2CC1C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-9(8(2)13)11-6-10(7)12(11,3)4/h5,9-11H,6H2,1-4H3
InChIKeyILLWTAHQGCZDOU-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.81
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

1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
CID 40511718
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 53446902
1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone
CID 164667949
[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
CID 13439759
1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
CID 163919126
(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
CID 140787972
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone?
The IUPAC name of 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone (CID 130038054) is 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone.
What is the SMILES notation for 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone?
The canonical SMILES for 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone is CC(=O)C1C=C(C)C2CC1C2(C)C.
What is the InChIKey of 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone?
The InChIKey is ILLWTAHQGCZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7-5-9(8(2)13)11-6-10(7)12(11,3)4/h5,9-11H,6H2,1-4H3.
What are the key properties of 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone?
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone has a molecular weight of 178.28 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone is sourced from PubChem (CID 130038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).