dodecane-1,4,6,9,12-pentacarbonitrile

C17H21N5 — CID 170446642

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

About dodecane-1,4,6,9,12-pentacarbonitrile

dodecane-1,4,6,9,12-pentacarbonitrile (PubChem CID 170446642) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is dodecane-1,4,6,9,12-pentacarbonitrile.

Molecular Properties

Compound Namedodecane-1,4,6,9,12-pentacarbonitrile
PubChem CID170446642
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Namedodecane-1,4,6,9,12-pentacarbonitrile
SMILESN#CCCCC(C#N)CCC(C#N)CC(C#N)CCCC#N
InChIInChI=1S/C17H21N5/c18-9-3-1-5-15(12-20)7-8-17(14-22)11-16(13-21)6-2-4-10-19/h15-17H,1-8,11H2
InChIKeyXCWJQOOUADTZJL-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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Related Compounds

octane-1,3,5,8-tetracarbonitrile
CID 154124005
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993
2-butylheptanedinitrile
CID 175152726
henicosanedinitrile
CID 87345062
2-isocyanohexanedinitrile
CID 162506040
3-cyanopropyl(triethyl)phosphanium
CID 132518200
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2,9-bis(2-isocyanatoethyl)decanedinitrile
CID 102249721
2-ethylhept-6-ynenitrile
CID 25268245

Frequently Asked Questions

What is the IUPAC name of dodecane-1,4,6,9,12-pentacarbonitrile?
The IUPAC name of dodecane-1,4,6,9,12-pentacarbonitrile (CID 170446642) is dodecane-1,4,6,9,12-pentacarbonitrile.
What is the SMILES notation for dodecane-1,4,6,9,12-pentacarbonitrile?
The canonical SMILES for dodecane-1,4,6,9,12-pentacarbonitrile is N#CCCCC(C#N)CCC(C#N)CC(C#N)CCCC#N.
What is the InChIKey of dodecane-1,4,6,9,12-pentacarbonitrile?
The InChIKey is XCWJQOOUADTZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-9-3-1-5-15(12-20)7-8-17(14-22)11-16(13-21)6-2-4-10-19/h15-17H,1-8,11H2.
What are the key properties of dodecane-1,4,6,9,12-pentacarbonitrile?
dodecane-1,4,6,9,12-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-1,4,6,9,12-pentacarbonitrile is sourced from PubChem (CID 170446642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).