4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile

C15H23NO — CID 2724744

IUPAC4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
SMILESC=C(CCC#N)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C15H23NO/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14H,1,5-8,10H2,2-4H3/t13-,14-/m1/s1
InChIKeyRVBKTOCMDDHDAM-ZIAGYGMSSA-N
MW233.35 g/mol
LogP3.88
Rot. Bonds6

About 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile

4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile (PubChem CID 2724744) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile.

Molecular Properties

Compound Name4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
PubChem CID2724744
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile
SMILESC=C(CCC#N)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C15H23NO/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14H,1,5-8,10H2,2-4H3/t13-,14-/m1/s1
InChIKeyRVBKTOCMDDHDAM-ZIAGYGMSSA-N
XLogP3.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile?
The IUPAC name of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile (CID 2724744) is 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile.
What is the SMILES notation for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile?
The canonical SMILES for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile is C=C(CCC#N)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile?
The InChIKey is RVBKTOCMDDHDAM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14H,1,5-8,10H2,2-4H3/t13-,14-/m1/s1.
What are the key properties of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile?
4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile has a molecular weight of 233.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enenitrile is sourced from PubChem (CID 2724744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).