3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19NO2 — CID 71075061

IUPAC3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)5-9(7-14)6-10-11(12(15)16)13(10,3)4/h6,8,10-11H,5H2,1-4H3,(H,15,16)/b9-6-
InChIKeyKHNDGJQJUGXETB-TWGQIWQCSA-N
MW221.30 g/mol
LogP2.84
Rot. Bonds4

About 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 71075061) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID71075061
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)5-9(7-14)6-10-11(12(15)16)13(10,3)4/h6,8,10-11H,5H2,1-4H3,(H,15,16)/b9-6-
InChIKeyKHNDGJQJUGXETB-TWGQIWQCSA-N
XLogP2.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid 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 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 71075061) is 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)C/C(C#N)=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KHNDGJQJUGXETB-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)5-9(7-14)6-10-11(12(15)16)13(10,3)4/h6,8,10-11H,5H2,1-4H3,(H,15,16)/b9-6-.
What are the key properties of 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71075061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).