(2E)-5,9-dimethyldeca-2,8-dienenitrile

C12H19N — CID 10965077

IUPAC(2E)-5,9-dimethyldeca-2,8-dienenitrile
SMILESCC(C)=CCCC(C)C/C=C/C#N
InChIInChI=1S/C12H19N/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,7,12H,6,8-9H2,1-3H3/b5-4+
InChIKeyPBXPWAOTBQNSHR-SNAWJCMRSA-N
MW177.29 g/mol
LogP3.84
Rot. Bonds5

About (2E)-5,9-dimethyldeca-2,8-dienenitrile

(2E)-5,9-dimethyldeca-2,8-dienenitrile (PubChem CID 10965077) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (2E)-5,9-dimethyldeca-2,8-dienenitrile.

Molecular Properties

Compound Name(2E)-5,9-dimethyldeca-2,8-dienenitrile
PubChem CID10965077
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(2E)-5,9-dimethyldeca-2,8-dienenitrile
SMILESCC(C)=CCCC(C)C/C=C/C#N
InChIInChI=1S/C12H19N/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,7,12H,6,8-9H2,1-3H3/b5-4+
InChIKeyPBXPWAOTBQNSHR-SNAWJCMRSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl nitrile
CID 3033030
2-Octenenitrile, 3,5,7-trimethyl-
CID 72326867
Citronellonitrile
CID 11789380
(2E)-3-Cyclopentylprop-2-enenitrile
CID 21427952
(Z)-12-methyltetradec-3-enenitrile
CID 139591509
Malononitrile, 3-cyclohexenylmethylene-
CID 57473
7-Nonenenitrile, 4,8-dimethyl-
CID 40058
4-Cyclopentyl-2-butenenitrile
CID 67965384
12-Methyltetradec-3-enenitrile
CID 162814667
Cyclohexaneacrylonitrile, (E)-
CID 5382612
2-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6437981
(3S)-3,7-dimethyloct-6-enenitrile
CID 71601137

Frequently Asked Questions

What is the IUPAC name of (2E)-5,9-dimethyldeca-2,8-dienenitrile?
The IUPAC name of (2E)-5,9-dimethyldeca-2,8-dienenitrile (CID 10965077) is (2E)-5,9-dimethyldeca-2,8-dienenitrile.
What is the SMILES notation for (2E)-5,9-dimethyldeca-2,8-dienenitrile?
The canonical SMILES for (2E)-5,9-dimethyldeca-2,8-dienenitrile is CC(C)=CCCC(C)C/C=C/C#N.
What is the InChIKey of (2E)-5,9-dimethyldeca-2,8-dienenitrile?
The InChIKey is PBXPWAOTBQNSHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,7,12H,6,8-9H2,1-3H3/b5-4+.
What are the key properties of (2E)-5,9-dimethyldeca-2,8-dienenitrile?
(2E)-5,9-dimethyldeca-2,8-dienenitrile has a molecular weight of 177.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,9-dimethyldeca-2,8-dienenitrile is sourced from PubChem (CID 10965077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).