(3S)-3,7-dimethyloct-6-enenitrile

C10H17N — CID 71601137

IUPAC(3S)-3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCC[C@H](C)CC#N
InChIInChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3/t10-/m0/s1
InChIKeyMTDAKBBUYMYKAR-JTQLQIEISA-N
MW151.25 g/mol
LogP3.28
Rot. Bonds4

About (3S)-3,7-dimethyloct-6-enenitrile

(3S)-3,7-dimethyloct-6-enenitrile (PubChem CID 71601137) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is (3S)-3,7-dimethyloct-6-enenitrile.

Molecular Properties

Compound Name(3S)-3,7-dimethyloct-6-enenitrile
PubChem CID71601137
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name(3S)-3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCC[C@H](C)CC#N
InChIInChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3/t10-/m0/s1
InChIKeyMTDAKBBUYMYKAR-JTQLQIEISA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl nitrile
CID 3033030
3-Cyclopentene-1-acetonitrile, 2,2,3-trimethyl-
CID 85833
2-Octenenitrile, 3,5,7-trimethyl-
CID 72326867
3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)-
CID 89014
3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-penten-1-yl)-
CID 107099
Citronellonitrile
CID 11789380
(Z)-12-methyltetradec-3-enenitrile
CID 139591509
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
CID 106697
3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-
CID 106698
6-Octenenitrile, 7-methyl-3-methylene-
CID 117793
7-Nonenenitrile, 4,8-dimethyl-
CID 40058

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dimethyloct-6-enenitrile?
The IUPAC name of (3S)-3,7-dimethyloct-6-enenitrile (CID 71601137) is (3S)-3,7-dimethyloct-6-enenitrile.
What is the SMILES notation for (3S)-3,7-dimethyloct-6-enenitrile?
The canonical SMILES for (3S)-3,7-dimethyloct-6-enenitrile is CC(C)=CCC[C@H](C)CC#N.
What is the InChIKey of (3S)-3,7-dimethyloct-6-enenitrile?
The InChIKey is MTDAKBBUYMYKAR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3,7-dimethyloct-6-enenitrile?
(3S)-3,7-dimethyloct-6-enenitrile has a molecular weight of 151.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyloct-6-enenitrile is sourced from PubChem (CID 71601137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).