1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone

C11H14O — CID 93498716

IUPAC1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
SMILESCC(=O)C1=CCC[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O/c1-8(12)11-4-2-3-9-5-6-10(11)7-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+/m0/s1
InChIKeyLJBSBLFQOZZKFX-VHSXEESVSA-N
MW162.23 g/mol
LogP2.49
Rot. Bonds1

About 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone

1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone (PubChem CID 93498716) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
PubChem CID93498716
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
SMILESCC(=O)C1=CCC[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O/c1-8(12)11-4-2-3-9-5-6-10(11)7-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+/m0/s1
InChIKeyLJBSBLFQOZZKFX-VHSXEESVSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.49
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-[5-[4-(dimethylamino)phenyl]cyclopenten-1-yl]ethanone
CID 45102172
tert-butyl (1R,5S)-bicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 11820306
acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
CID 145124332
1-[5-(2-methylphenyl)cyclopenten-1-yl]ethanone
CID 45102105
(1R,4S)-bicyclo[2.2.1]hept-2-ene
CID 638051
1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethanone
CID 57231171
2-aminopropanoic acid;bicyclo[2.2.1]hept-2-ene
CID 137424386
methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 162819211
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 3085436
bicyclo[2.2.1]hept-2-ene;2-methylbuta-1,3-diene
CID 175010538
2-aminoacetic acid;bicyclo[2.2.1]hept-2-ene
CID 137424303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone?
The IUPAC name of 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone (CID 93498716) is 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone?
The canonical SMILES for 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone is CC(=O)C1=CCC[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone?
The InChIKey is LJBSBLFQOZZKFX-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14O/c1-8(12)11-4-2-3-9-5-6-10(11)7-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+/m0/s1.
What are the key properties of 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone?
1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone has a molecular weight of 162.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone is sourced from PubChem (CID 93498716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).