1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone

C12H18O — CID 40511718

IUPAC1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H](C=C1C)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyDXLORVVCLBWYCC-AXFHLTTASA-N
MW178.27 g/mol
LogP2.81
Rot. Bonds1

About 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone

1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone (PubChem CID 40511718) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
PubChem CID40511718
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H](C=C1C)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyDXLORVVCLBWYCC-AXFHLTTASA-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 ≤ 500178.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone with MolForge

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Related Compounds

(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
CID 13439759
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
CID 10867418
1-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)ethanone
CID 71320693
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11905366
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone?
The IUPAC name of 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone (CID 40511718) is 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone?
The canonical SMILES for 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone is CC(=O)[C@H]1C[C@H]2[C@@H](C=C1C)C2(C)C.
What is the InChIKey of 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone?
The InChIKey is DXLORVVCLBWYCC-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone?
1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone has a molecular weight of 178.27 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-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone is sourced from PubChem (CID 40511718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).