(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile

C10H15N — CID 10796920

IUPAC(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
SMILESCC(C)=CC[13CH2]/C(C)=C/C#N
InChIInChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+/i6+1
InChIKeyHLCSDJLATUNSSI-JMEVZBHSSA-N
MW150.23 g/mol
LogP3.20
Rot. Bonds3

About (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile

(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile (PubChem CID 10796920) has the molecular formula C10H15N and a molecular weight of 150.23 g/mol. Its IUPAC name is (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile.

Molecular Properties

Compound Name(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
PubChem CID10796920
Molecular FormulaC10H15N
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
SMILESCC(C)=CC[13CH2]/C(C)=C/C#N
InChIInChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+/i6+1
InChIKeyHLCSDJLATUNSSI-JMEVZBHSSA-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 ≤ 500150.23
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

CID 59464759
CID 59464759
(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile
CID 157177195
(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenenitrile
CID 14631544
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982
2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile
CID 11053838
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(1E)-2,6-dimethylhepta-1,5-dien-1-ol
CID 12944525

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile?
The IUPAC name of (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile (CID 10796920) is (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile.
What is the SMILES notation for (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile?
The canonical SMILES for (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile is CC(C)=CC[13CH2]/C(C)=C/C#N.
What is the InChIKey of (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile?
The InChIKey is HLCSDJLATUNSSI-JMEVZBHSSA-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/b10-7+/i6+1.
What are the key properties of (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile?
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile has a molecular weight of 150.23 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 (2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile is sourced from PubChem (CID 10796920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).