1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone

C12H16O — CID 147588921

IUPAC1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESC=C(C)C1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C12H16O/c1-7(2)11-9-4-5-10(6-9)12(11)8(3)13/h4-5,9-12H,1,6H2,2-3H3
InChIKeyFXWWVZVRGKJGSV-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.59
Rot. Bonds2

About 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone

1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone (PubChem CID 147588921) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone.

Molecular Properties

Compound Name1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
PubChem CID147588921
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESC=C(C)C1C2C=CC(C2)C1C(C)=O
InChIInChI=1S/C12H16O/c1-7(2)11-9-4-5-10(6-9)12(11)8(3)13/h4-5,9-12H,1,6H2,2-3H3
InChIKeyFXWWVZVRGKJGSV-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.59
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-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
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-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The IUPAC name of 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone (CID 147588921) is 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone.
What is the SMILES notation for 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The canonical SMILES for 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone is C=C(C)C1C2C=CC(C2)C1C(C)=O.
What is the InChIKey of 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The InChIKey is FXWWVZVRGKJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-7(2)11-9-4-5-10(6-9)12(11)8(3)13/h4-5,9-12H,1,6H2,2-3H3.
What are the key properties of 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone?
1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone has a molecular weight of 176.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone is sourced from PubChem (CID 147588921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).