5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one

C14H20O — CID 147676790

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one
SMILESC=CC(=O)CC(CC)C1CC2C=CC1C2
InChIInChI=1S/C14H20O/c1-3-11(9-13(15)4-2)14-8-10-5-6-12(14)7-10/h4-6,10-12,14H,2-3,7-9H2,1H3
InChIKeyGOIDYOUMHJTULU-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.37
Rot. Bonds5

About 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one

5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one (PubChem CID 147676790) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one
PubChem CID147676790
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one
SMILESC=CC(=O)CC(CC)C1CC2C=CC1C2
InChIInChI=1S/C14H20O/c1-3-11(9-13(15)4-2)14-8-10-5-6-12(14)7-10/h4-6,10-12,14H,2-3,7-9H2,1H3
InChIKeyGOIDYOUMHJTULU-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-but-3-en-2-ylbicyclo[2.2.1]hept-2-ene
CID 22561154
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-ol
CID 130937613
[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutyl]-diethylsilyl]formic acid
CID 91087259
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-ethylpentan-1-ol
CID 59039372
(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 124525084
5-(3,4-dimethylhex-5-en-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22561157
2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
CID 68540334
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787
1-(2-bicyclo[2.2.1]hept-5-enyl)butan-1-amine
CID 18320482
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-N-ethyl-N-methylacetamide
CID 114132337
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanamide
CID 43777460

Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one (CID 147676790) is 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one is C=CC(=O)CC(CC)C1CC2C=CC1C2.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one?
The InChIKey is GOIDYOUMHJTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-11(9-13(15)4-2)14-8-10-5-6-12(14)7-10/h4-6,10-12,14H,2-3,7-9H2,1H3.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one?
5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one has a molecular weight of 204.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one is sourced from PubChem (CID 147676790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).