2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile

C17H29N — CID 14204808

IUPAC2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
SMILESCCCC1CCC(C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C17H29N/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-12H2,1H3
InChIKeyKVTLALJPDQDFBX-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.31
Rot. Bonds4

About 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile

2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile (PubChem CID 14204808) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
PubChem CID14204808
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
SMILESCCCC1CCC(C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C17H29N/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-12H2,1H3
InChIKeyKVTLALJPDQDFBX-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile (CID 14204808) is 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile is CCCC1CCC(C2CCC(CC#N)CC2)CC1.
What is the InChIKey of 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile?
The InChIKey is KVTLALJPDQDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-12H2,1H3.
What are the key properties of 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile?
2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile has a molecular weight of 247.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile is sourced from PubChem (CID 14204808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).