dodecane-1,3,6,9,12-pentacarbonitrile

C17H21N5 — CID 170446647

IUPACdodecane-1,3,6,9,12-pentacarbonitrile
SMILESN#CCCCC(C#N)CCC(C#N)CCC(C#N)CCC#N
InChIInChI=1S/C17H21N5/c18-10-2-1-4-15(12-20)6-8-17(14-22)9-7-16(13-21)5-3-11-19/h15-17H,1-9H2
InChIKeyQAMGCCATGQUSSU-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.96
Rot. Bonds11

About dodecane-1,3,6,9,12-pentacarbonitrile

dodecane-1,3,6,9,12-pentacarbonitrile (PubChem CID 170446647) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is dodecane-1,3,6,9,12-pentacarbonitrile.

Molecular Properties

Compound Namedodecane-1,3,6,9,12-pentacarbonitrile
PubChem CID170446647
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Namedodecane-1,3,6,9,12-pentacarbonitrile
SMILESN#CCCCC(C#N)CCC(C#N)CCC(C#N)CCC#N
InChIInChI=1S/C17H21N5/c18-10-2-1-4-15(12-20)6-8-17(14-22)9-7-16(13-21)5-3-11-19/h15-17H,1-9H2
InChIKeyQAMGCCATGQUSSU-UHFFFAOYSA-N
XLogP3.96
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecane-1,3,6,9,12-pentacarbonitrile?
The IUPAC name of dodecane-1,3,6,9,12-pentacarbonitrile (CID 170446647) is dodecane-1,3,6,9,12-pentacarbonitrile.
What is the SMILES notation for dodecane-1,3,6,9,12-pentacarbonitrile?
The canonical SMILES for dodecane-1,3,6,9,12-pentacarbonitrile is N#CCCCC(C#N)CCC(C#N)CCC(C#N)CCC#N.
What is the InChIKey of dodecane-1,3,6,9,12-pentacarbonitrile?
The InChIKey is QAMGCCATGQUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-10-2-1-4-15(12-20)6-8-17(14-22)9-7-16(13-21)5-3-11-19/h15-17H,1-9H2.
What are the key properties of dodecane-1,3,6,9,12-pentacarbonitrile?
dodecane-1,3,6,9,12-pentacarbonitrile has a molecular weight of 295.39 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,3,6,9,12-pentacarbonitrile is sourced from PubChem (CID 170446647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).