1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone

C17H26O — CID 20841383

IUPAC1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
SMILESC=C1CC/C=C(\C)CC[C@@]2(C(C)=O)[C@@H]1CC2(C)C
InChIInChI=1S/C17H26O/c1-12-7-6-8-13(2)15-11-16(4,5)17(15,10-9-12)14(3)18/h7,15H,2,6,8-11H2,1,3-5H3/b12-7+/t15-,17-/m1/s1
InChIKeyFUECZHSZLZSHPM-JIQYMASRSA-N
MW246.39 g/mol
LogP4.68
Rot. Bonds1

About 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone

1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone (PubChem CID 20841383) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
PubChem CID20841383
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
SMILESC=C1CC/C=C(\C)CC[C@@]2(C(C)=O)[C@@H]1CC2(C)C
InChIInChI=1S/C17H26O/c1-12-7-6-8-13(2)15-11-16(4,5)17(15,10-9-12)14(3)18/h7,15H,2,6,8-11H2,1,3-5H3/b12-7+/t15-,17-/m1/s1
InChIKeyFUECZHSZLZSHPM-JIQYMASRSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.68
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-(10,10-dimethyl-7-methylidene-1-bicyclo[6.2.0]decanyl)ethanone
CID 140828874
1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-1-one
CID 74076151
4,8,15,15-tetramethyl-12-methylidenebicyclo[9.3.1]pentadeca-3,7-dien-1-ol
CID 162893224
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
[(1R,5Z,9R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methanol
CID 91747230
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 177410103
(1S,3E,7E,11R)-4,8,15,15-tetramethyl-12-methylidenebicyclo[9.3.1]pentadeca-3,7-diene
CID 15939522
(3E,7E)-3,7-dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol
CID 25209926
3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 162932484

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone?
The IUPAC name of 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone (CID 20841383) is 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone.
What is the SMILES notation for 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone?
The canonical SMILES for 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone is C=C1CC/C=C(\C)CC[C@@]2(C(C)=O)[C@@H]1CC2(C)C.
What is the InChIKey of 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone?
The InChIKey is FUECZHSZLZSHPM-JIQYMASRSA-N. The full InChI is InChI=1S/C17H26O/c1-12-7-6-8-13(2)15-11-16(4,5)17(15,10-9-12)14(3)18/h7,15H,2,6,8-11H2,1,3-5H3/b12-7+/t15-,17-/m1/s1.
What are the key properties of 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone?
1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone has a molecular weight of 246.39 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone is sourced from PubChem (CID 20841383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).