1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione

C16H21NO2 — CID 142412151

IUPAC1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCC2CC3C=CC32)C1=O
InChIInChI=1S/C16H21NO2/c1-10-11(2)16(19)17(15(10)18)8-4-3-5-12-9-13-6-7-14(12)13/h6-7,12-14H,3-5,8-9H2,1-2H3
InChIKeyPCHYAFYERURNRA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione

1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 142412151) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID142412151
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCC2CC3C=CC32)C1=O
InChIInChI=1S/C16H21NO2/c1-10-11(2)16(19)17(15(10)18)8-4-3-5-12-9-13-6-7-14(12)13/h6-7,12-14H,3-5,8-9H2,1-2H3
InChIKeyPCHYAFYERURNRA-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione (CID 142412151) is 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCC2CC3C=CC32)C1=O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is PCHYAFYERURNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-11(2)16(19)17(15(10)18)8-4-3-5-12-9-13-6-7-14(12)13/h6-7,12-14H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione?
1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.0]hex-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 142412151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).