5,5-dimethyl-9-oxodeca-2,3-dienenitrile

C12H17NO — CID 15921243

IUPAC5,5-dimethyl-9-oxodeca-2,3-dienenitrile
SMILESCC(=O)CCCC(C)(C)C=C=CC#N
InChIInChI=1S/C12H17NO/c1-11(14)7-6-9-12(2,3)8-4-5-10-13/h5,8H,6-7,9H2,1-3H3
InChIKeyKKTIASKYUYODOK-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.01
Rot. Bonds5

About 5,5-dimethyl-9-oxodeca-2,3-dienenitrile

5,5-dimethyl-9-oxodeca-2,3-dienenitrile (PubChem CID 15921243) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5,5-dimethyl-9-oxodeca-2,3-dienenitrile.

Molecular Properties

Compound Name5,5-dimethyl-9-oxodeca-2,3-dienenitrile
PubChem CID15921243
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5,5-dimethyl-9-oxodeca-2,3-dienenitrile
SMILESCC(=O)CCCC(C)(C)C=C=CC#N
InChIInChI=1S/C12H17NO/c1-11(14)7-6-9-12(2,3)8-4-5-10-13/h5,8H,6-7,9H2,1-3H3
InChIKeyKKTIASKYUYODOK-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6,6-dimethylnon-8-en-2-one
CID 146166947
7-hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
(Z)-6-oxohept-2-enenitrile
CID 45085163
15,15-dimethylhexadecan-2-one
CID 19021221
4-oxopentane-1,1,1-tricarbonitrile
CID 139217373
6-hydroxy-6-methylnonan-2-one
CID 90772739
5-hydroxypentan-2-one
CID 162230963
(Z)-10-hydroxy-6,10-dimethylundec-5-en-2-one
CID 14537577
(Z)-3-methyl-6-oxohept-2-enenitrile
CID 45085492
2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile
CID 132571374

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-oxodeca-2,3-dienenitrile?
The IUPAC name of 5,5-dimethyl-9-oxodeca-2,3-dienenitrile (CID 15921243) is 5,5-dimethyl-9-oxodeca-2,3-dienenitrile.
What is the SMILES notation for 5,5-dimethyl-9-oxodeca-2,3-dienenitrile?
The canonical SMILES for 5,5-dimethyl-9-oxodeca-2,3-dienenitrile is CC(=O)CCCC(C)(C)C=C=CC#N.
What is the InChIKey of 5,5-dimethyl-9-oxodeca-2,3-dienenitrile?
The InChIKey is KKTIASKYUYODOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(14)7-6-9-12(2,3)8-4-5-10-13/h5,8H,6-7,9H2,1-3H3.
What are the key properties of 5,5-dimethyl-9-oxodeca-2,3-dienenitrile?
5,5-dimethyl-9-oxodeca-2,3-dienenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-oxodeca-2,3-dienenitrile is sourced from PubChem (CID 15921243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).