octyl 1-cyanocyclopropane-1-carboxylate

C13H21NO2 — CID 86056759

IUPACoctyl 1-cyanocyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(C#N)CC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-10H2,1H3
InChIKeyJXUIPWGTQSZTPW-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.19
Rot. Bonds8

About octyl 1-cyanocyclopropane-1-carboxylate

octyl 1-cyanocyclopropane-1-carboxylate (PubChem CID 86056759) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is octyl 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 1-cyanocyclopropane-1-carboxylate
PubChem CID86056759
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameoctyl 1-cyanocyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(C#N)CC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-10H2,1H3
InChIKeyJXUIPWGTQSZTPW-UHFFFAOYSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-cyanooxane-4-carboxylate
CID 69413427
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
pentyl 1-cyano-4-[4-(5-heptylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636105
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864

Frequently Asked Questions

What is the IUPAC name of octyl 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of octyl 1-cyanocyclopropane-1-carboxylate (CID 86056759) is octyl 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for octyl 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for octyl 1-cyanocyclopropane-1-carboxylate is CCCCCCCCOC(=O)C1(C#N)CC1.
What is the InChIKey of octyl 1-cyanocyclopropane-1-carboxylate?
The InChIKey is JXUIPWGTQSZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-10H2,1H3.
What are the key properties of octyl 1-cyanocyclopropane-1-carboxylate?
octyl 1-cyanocyclopropane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 86056759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).