3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15NO2 — CID 123988616

IUPAC3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC=CC(=C=CC1C(C(=O)O)C1(C)C)C#N
InChIInChI=1S/C13H15NO2/c1-4-5-9(8-14)6-7-10-11(12(15)16)13(10,2)3/h4-5,7,10-11H,1-3H3,(H,15,16)
InChIKeyUFXTYGCYLLIATG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.52
Rot. Bonds3

About 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 123988616) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID123988616
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC=CC(=C=CC1C(C(=O)O)C1(C)C)C#N
InChIInChI=1S/C13H15NO2/c1-4-5-9(8-14)6-7-10-11(12(15)16)13(10,2)3/h4-5,7,10-11H,1-3H3,(H,15,16)
InChIKeyUFXTYGCYLLIATG-UHFFFAOYSA-N
XLogP2.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 123988616) is 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC=CC(=C=CC1C(C(=O)O)C1(C)C)C#N.
What is the InChIKey of 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UFXTYGCYLLIATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-5-9(8-14)6-7-10-11(12(15)16)13(10,2)3/h4-5,7,10-11H,1-3H3,(H,15,16).
What are the key properties of 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanohexa-1,2,4-trienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123988616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).