1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one

C12H18O — CID 59748221

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
SMILESCCCC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C12H18O/c1-2-3-12(13)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyIUJJXISLDPGYDJ-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one

1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one (PubChem CID 59748221) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
PubChem CID59748221
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
SMILESCCCC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C12H18O/c1-2-3-12(13)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyIUJJXISLDPGYDJ-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
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

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
CID 98166105
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
CID 98166104
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one (CID 59748221) is 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one is CCCC(=O)CC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one?
The InChIKey is IUJJXISLDPGYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-12(13)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one?
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one is sourced from PubChem (CID 59748221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).