4-oxododecanenitrile

C12H21NO — CID 10943401

IUPAC4-oxododecanenitrile
SMILESCCCCCCCCC(=O)CCC#N
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h2-10H2,1H3
InChIKeyGQICXYXTMIDXNL-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.61
Rot. Bonds9

About 4-oxododecanenitrile

4-oxododecanenitrile (PubChem CID 10943401) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-oxododecanenitrile.

Molecular Properties

Compound Name4-oxododecanenitrile
PubChem CID10943401
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-oxododecanenitrile
SMILESCCCCCCCCC(=O)CCC#N
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h2-10H2,1H3
InChIKeyGQICXYXTMIDXNL-UHFFFAOYSA-N
XLogP3.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
3-oxoicosanenitrile
CID 86112525
dodecan-5-one
CID 29771
octadecan-4-one
CID 551672
ethene;tridecan-7-one
CID 159715360
icosane-4,15-dione
CID 123287171

Frequently Asked Questions

What is the IUPAC name of 4-oxododecanenitrile?
The IUPAC name of 4-oxododecanenitrile (CID 10943401) is 4-oxododecanenitrile.
What is the SMILES notation for 4-oxododecanenitrile?
The canonical SMILES for 4-oxododecanenitrile is CCCCCCCCC(=O)CCC#N.
What is the InChIKey of 4-oxododecanenitrile?
The InChIKey is GQICXYXTMIDXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h2-10H2,1H3.
What are the key properties of 4-oxododecanenitrile?
4-oxododecanenitrile has a molecular weight of 195.31 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxododecanenitrile is sourced from PubChem (CID 10943401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).