4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid

C13H19NO2 — CID 89439392

IUPAC4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(CCC#N)CC1C
InChIInChI=1S/C13H19NO2/c1-3-6-13(12(15)16)9-11(5-4-7-14)8-10(13)2/h3,10-11H,1,4-6,8-9H2,2H3,(H,15,16)
InChIKeySGLHBTAWAXFSAL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.98
Rot. Bonds5

About 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid

4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid (PubChem CID 89439392) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
PubChem CID89439392
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(CCC#N)CC1C
InChIInChI=1S/C13H19NO2/c1-3-6-13(12(15)16)9-11(5-4-7-14)8-10(13)2/h3,10-11H,1,4-6,8-9H2,2H3,(H,15,16)
InChIKeySGLHBTAWAXFSAL-UHFFFAOYSA-N
XLogP2.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid?
The IUPAC name of 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid (CID 89439392) is 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid is C=CCC1(C(=O)O)CC(CCC#N)CC1C.
What is the InChIKey of 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid?
The InChIKey is SGLHBTAWAXFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-6-13(12(15)16)9-11(5-4-7-14)8-10(13)2/h3,10-11H,1,4-6,8-9H2,2H3,(H,15,16).
What are the key properties of 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid?
4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 89439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).