1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one

C17H25NO2 — CID 126624459

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H25NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-16,19H,3-5,8-10H2,1-2H3
InChIKeyBJFSFYVPGIDHTC-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one

1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 126624459) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID126624459
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(CCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C17H25NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-16,19H,3-5,8-10H2,1-2H3
InChIKeyBJFSFYVPGIDHTC-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one (CID 126624459) is 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(O)N(CCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is BJFSFYVPGIDHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-12(2)17(20)18(16(11)19)8-4-3-5-14-9-13-6-7-15(14)10-13/h6-7,13-16,19H,3-5,8-10H2,1-2H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 275.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 126624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).