1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C11H14O2 — CID 130402735

IUPAC1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)C1C2C=CC(C2)[C@@H]1C(C)=O
InChIInChI=1S/C11H14O2/c1-6(12)10-8-3-4-9(5-8)11(10)7(2)13/h3-4,8-11H,5H2,1-2H3/t8?,9?,10-,11?/m0/s1
InChIKeyYCSALOMWYSBYOX-MWJCJQSMSA-N
MW178.23 g/mol
LogP1.60
Rot. Bonds2

About 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 130402735) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID130402735
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)C1C2C=CC(C2)[C@@H]1C(C)=O
InChIInChI=1S/C11H14O2/c1-6(12)10-8-3-4-9(5-8)11(10)7(2)13/h3-4,8-11H,5H2,1-2H3/t8?,9?,10-,11?/m0/s1
InChIKeyYCSALOMWYSBYOX-MWJCJQSMSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 147588921
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101012303
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 70415492
1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101391813
1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 15749260
1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
CID 10777333
(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
CID 13163688
1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767376
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 130402735) is 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)C1C2C=CC(C2)[C@@H]1C(C)=O.
What is the InChIKey of 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is YCSALOMWYSBYOX-MWJCJQSMSA-N. The full InChI is InChI=1S/C11H14O2/c1-6(12)10-8-3-4-9(5-8)11(10)7(2)13/h3-4,8-11H,5H2,1-2H3/t8?,9?,10-,11?/m0/s1.
What are the key properties of 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 178.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 130402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).