3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid

C13H19NO3 — CID 70211080

IUPAC3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid
SMILESN#CC1(OC2CCCC2)CCCC(C(=O)O)C1
InChIInChI=1S/C13H19NO3/c14-9-13(17-11-5-1-2-6-11)7-3-4-10(8-13)12(15)16/h10-11H,1-8H2,(H,15,16)
InChIKeyVEYXMZVRXCEOCZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.48
Rot. Bonds3

About 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid

3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid (PubChem CID 70211080) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid
PubChem CID70211080
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid
SMILESN#CC1(OC2CCCC2)CCCC(C(=O)O)C1
InChIInChI=1S/C13H19NO3/c14-9-13(17-11-5-1-2-6-11)7-3-4-10(8-13)12(15)16/h10-11H,1-8H2,(H,15,16)
InChIKeyVEYXMZVRXCEOCZ-UHFFFAOYSA-N
XLogP2.48
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid (CID 70211080) is 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid is N#CC1(OC2CCCC2)CCCC(C(=O)O)C1.
What is the InChIKey of 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid?
The InChIKey is VEYXMZVRXCEOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c14-9-13(17-11-5-1-2-6-11)7-3-4-10(8-13)12(15)16/h10-11H,1-8H2,(H,15,16).
What are the key properties of 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid?
3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 70211080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).