1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one

C15H22O — CID 54443535

IUPAC1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
SMILESCC(C)C=CC(=O)C1C2C=CC(C2)C1(C)C
InChIInChI=1S/C15H22O/c1-10(2)5-8-13(16)14-11-6-7-12(9-11)15(14,3)4/h5-8,10-12,14H,9H2,1-4H3
InChIKeyWPVJVKGJWWJWRC-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.62
Rot. Bonds3

About 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one

1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one (PubChem CID 54443535) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
PubChem CID54443535
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
SMILESCC(C)C=CC(=O)C1C2C=CC(C2)C1(C)C
InChIInChI=1S/C15H22O/c1-10(2)5-8-13(16)14-11-6-7-12(9-11)15(14,3)4/h5-8,10-12,14H,9H2,1-4H3
InChIKeyWPVJVKGJWWJWRC-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.62
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

3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
N-[1-[(1R,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]ethylideneamino]furan-2-carboxamide
CID 129439556
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430456
(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51411750
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 97303149
(1S,2S,3R,4R)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 134923149

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one?
The IUPAC name of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one (CID 54443535) is 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one is CC(C)C=CC(=O)C1C2C=CC(C2)C1(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one?
The InChIKey is WPVJVKGJWWJWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)5-8-13(16)14-11-6-7-12(9-11)15(14,3)4/h5-8,10-12,14H,9H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one?
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one has a molecular weight of 218.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 54443535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).