3,7-dimethyloct-6-enenitrile

C20H34N2 — CID 89052536

IUPAC3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC#N
InChIInChI=1S/2C10H17N/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,10H,4,6-7H2,1-3H3
InChIKeyHZURODDPFOSLAB-UHFFFAOYSA-N
MW302.51 g/mol
LogP6.57
Rot. Bonds8

About 3,7-dimethyloct-6-enenitrile

3,7-dimethyloct-6-enenitrile (PubChem CID 89052536) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enenitrile.

Molecular Properties

Compound Name3,7-dimethyloct-6-enenitrile
PubChem CID89052536
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC#N
InChIInChI=1S/2C10H17N/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,10H,4,6-7H2,1-3H3
InChIKeyHZURODDPFOSLAB-UHFFFAOYSA-N
XLogP6.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile
CID 174893210
CID 59967777
CID 59967777
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
[(4R)-4,8-dimethylnon-7-en-1-ynyl]-trimethylsilane
CID 11390445
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
(5S)-2-(dimethylamino)-5,9-dimethyldec-8-enenitrile
CID 143334777
(4S)-2-(dimethylamino)-4,8-dimethylnon-7-enenitrile
CID 11557534
CID 173125400
CID 173125400
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106
5,9-dimethyldeca-1,8-diene
CID 12578605
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enenitrile?
The IUPAC name of 3,7-dimethyloct-6-enenitrile (CID 89052536) is 3,7-dimethyloct-6-enenitrile.
What is the SMILES notation for 3,7-dimethyloct-6-enenitrile?
The canonical SMILES for 3,7-dimethyloct-6-enenitrile is CC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC#N.
What is the InChIKey of 3,7-dimethyloct-6-enenitrile?
The InChIKey is HZURODDPFOSLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17N/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,10H,4,6-7H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enenitrile?
3,7-dimethyloct-6-enenitrile has a molecular weight of 302.51 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enenitrile is sourced from PubChem (CID 89052536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).