3,7-dimethylocta-2,6-dienenitrile

C10H15N — CID 21768

IUPAC3,7-dimethylocta-2,6-dienenitrile
SMILESCC(C)=CCCC(C)=CC#N
InChIInChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3
InChIKeyHLCSDJLATUNSSI-UHFFFAOYSA-N
MW149.24 g/mol
LogP3.20
Rot. Bonds3

About 3,7-dimethylocta-2,6-dienenitrile

3,7-dimethylocta-2,6-dienenitrile (PubChem CID 21768) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienenitrile.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienenitrile
PubChem CID21768
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3,7-dimethylocta-2,6-dienenitrile
SMILESCC(C)=CCCC(C)=CC#N
InChIInChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3
InChIKeyHLCSDJLATUNSSI-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 53.20
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

Neral nitrile
CID 1551245
cis-2-Methyl-2-pentenenitrile
CID 5352201
Geranonitrile
CID 1551246
2,6-Nonadienenitrile
CID 105392
3,7-Dimethyl-2,6-nonadienenitrile
CID 112446
2-Nonenenitrile, 3-methyl-
CID 5875646
3,7-Dimethyl-2,6-nonadienenitrile, (2E,6E)-
CID 6389904
Acetonitrile, 2-cyclohexylidene-
CID 97105
Cyclopentylideneacetonitrile
CID 79810
3,7-Dimethyl-2,6-nonadienenitrile, (2Z,6E)-
CID 55250627
Farnesyl cyanide
CID 5365886
3,7-Nonadienenitrile, 4,8-dimethyl-
CID 111177

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienenitrile?
The IUPAC name of 3,7-dimethylocta-2,6-dienenitrile (CID 21768) is 3,7-dimethylocta-2,6-dienenitrile.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienenitrile?
The canonical SMILES for 3,7-dimethylocta-2,6-dienenitrile is CC(C)=CCCC(C)=CC#N.
What is the InChIKey of 3,7-dimethylocta-2,6-dienenitrile?
The InChIKey is HLCSDJLATUNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienenitrile?
3,7-dimethylocta-2,6-dienenitrile has a molecular weight of 149.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienenitrile is sourced from PubChem (CID 21768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).