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'}

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Related Compounds

3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71074930
3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71075217
3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89251926
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13370142
CID 170844573
CID 170844573
cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 123803802
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68935699
3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70529955
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398

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).