2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione

C15H18O2 — CID 118400317

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(CC2CC3C=CC2C3)C1=O
InChIInChI=1S/C15H18O2/c1-8-9(2)15(17)13(14(8)16)7-12-6-10-3-4-11(12)5-10/h3-4,10-13H,5-7H2,1-2H3
InChIKeyDJRVPUKHKRSOAJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.69
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione

2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione (PubChem CID 118400317) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione
PubChem CID118400317
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(CC2CC3C=CC2C3)C1=O
InChIInChI=1S/C15H18O2/c1-8-9(2)15(17)13(14(8)16)7-12-6-10-3-4-11(12)5-10/h3-4,10-13H,5-7H2,1-2H3
InChIKeyDJRVPUKHKRSOAJ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopropylmethyl)bicyclo[2.2.1]hept-2-ene
CID 59717872
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 155351259
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)oxirane
CID 59717873
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
CID 123207984
CID 123207984
(1R,4R)-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 11815475
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828
3-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 126830697
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]oxolan-2-one
CID 22709219
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 126624459

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione (CID 118400317) is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione is CC1=C(C)C(=O)C(CC2CC3C=CC2C3)C1=O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione?
The InChIKey is DJRVPUKHKRSOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-8-9(2)15(17)13(14(8)16)7-12-6-10-3-4-11(12)5-10/h3-4,10-13H,5-7H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione?
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 118400317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).