1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one

C20H29NO — CID 166912506

IUPAC1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
SMILESC=C1C(C)=C(C)C(=O)N1CCCCCCC1CC2C=CC1C2
InChIInChI=1S/C20H29NO/c1-14-15(2)20(22)21(16(14)3)11-7-5-4-6-8-18-12-17-9-10-19(18)13-17/h9-10,17-19H,3-8,11-13H2,1-2H3
InChIKeyWQPQEGYMJWIDDJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.84
Rot. Bonds7

About 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one

1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one (PubChem CID 166912506) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one.

Molecular Properties

Compound Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
PubChem CID166912506
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
SMILESC=C1C(C)=C(C)C(=O)N1CCCCCCC1CC2C=CC1C2
InChIInChI=1S/C20H29NO/c1-14-15(2)20(22)21(16(14)3)11-7-5-4-6-8-18-12-17-9-10-19(18)13-17/h9-10,17-19H,3-8,11-13H2,1-2H3
InChIKeyWQPQEGYMJWIDDJ-UHFFFAOYSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 21431928
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 126624459
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-ethylpyrrole-2,5-dione
CID 135298974
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione;1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione;2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)oxirane;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;1-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-3,4-dimethylpyrrole-2,5-dione;5-cyclopropylbicyclo[2.2.1]hept-2-ene;5-(7-cyclopropylheptyl)bicyclo[2.2.1]hept-2-ene
CID 158856340
1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 155351259
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene
CID 140798145
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one?
The IUPAC name of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one (CID 166912506) is 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one.
What is the SMILES notation for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one?
The canonical SMILES for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one is C=C1C(C)=C(C)C(=O)N1CCCCCCC1CC2C=CC1C2.
What is the InChIKey of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one?
The InChIKey is WQPQEGYMJWIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-14-15(2)20(22)21(16(14)3)11-7-5-4-6-8-18-12-17-9-10-19(18)13-17/h9-10,17-19H,3-8,11-13H2,1-2H3.
What are the key properties of 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one?
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one has a molecular weight of 299.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one is sourced from PubChem (CID 166912506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).