1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C13H18O — CID 70415492

IUPAC1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C=C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O/c1-8(2)6-12-10-4-5-11(7-10)13(12)9(3)14/h4-6,10-13H,7H2,1-3H3/t10-,11+,12+,13+/m1/s1
InChIKeyYYTDZYVRTDQOIF-VOAKCMCISA-N
MW190.29 g/mol
LogP2.98
Rot. Bonds2

About 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 70415492) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID70415492
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C=C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O/c1-8(2)6-12-10-4-5-11(7-10)13(12)9(3)14/h4-6,10-13H,7H2,1-3H3/t10-,11+,12+,13+/m1/s1
InChIKeyYYTDZYVRTDQOIF-VOAKCMCISA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.98
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-(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-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 15749260
1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101391813
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22620607
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 70415492) is 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@H]1[C@@H](C=C(C)C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is YYTDZYVRTDQOIF-VOAKCMCISA-N. The full InChI is InChI=1S/C13H18O/c1-8(2)6-12-10-4-5-11(7-10)13(12)9(3)14/h4-6,10-13H,7H2,1-3H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 190.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4S)-3-(2-methylprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 70415492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).