6-isocyano-2,6,7-trimethyloct-2-ene

C12H21N — CID 123535412

IUPAC6-isocyano-2,6,7-trimethyloct-2-ene
SMILES[C-]#[N+]C(C)(CCC=C(C)C)C(C)C
InChIInChI=1S/C12H21N/c1-10(2)8-7-9-12(5,13-6)11(3)4/h8,11H,7,9H2,1-5H3
InChIKeyCWHAWBVFXLFTOL-UHFFFAOYSA-N
MW179.31 g/mol
LogP4.07
Rot. Bonds4

About 6-isocyano-2,6,7-trimethyloct-2-ene

6-isocyano-2,6,7-trimethyloct-2-ene (PubChem CID 123535412) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 6-isocyano-2,6,7-trimethyloct-2-ene.

Molecular Properties

Compound Name6-isocyano-2,6,7-trimethyloct-2-ene
PubChem CID123535412
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name6-isocyano-2,6,7-trimethyloct-2-ene
SMILES[C-]#[N+]C(C)(CCC=C(C)C)C(C)C
InChIInChI=1S/C12H21N/c1-10(2)8-7-9-12(5,13-6)11(3)4/h8,11H,7,9H2,1-5H3
InChIKeyCWHAWBVFXLFTOL-UHFFFAOYSA-N
XLogP4.07
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3,7-trimethyloct-6-en-2-ol
CID 89306625
2,6,6-trimethyl-7-nitrosooct-2-ene
CID 123195105
7-methoxy-2,6,6-trimethyloct-2-ene
CID 89306696
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
5-isocyano-2,5-dimethylhex-2-ene
CID 59350160
4-ethenyl-4,8-dimethylnon-7-en-2-ol
CID 10397794
6-methoxy-2,6-dimethylhept-2-ene
CID 14793993
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
(2R,3R)-3,7-dimethyloct-6-ene-1,2,3-triol
CID 10976249
4,4,8-trimethylnon-7-enal
CID 121006941
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2,6,7-trimethyloct-2-ene?
The IUPAC name of 6-isocyano-2,6,7-trimethyloct-2-ene (CID 123535412) is 6-isocyano-2,6,7-trimethyloct-2-ene.
What is the SMILES notation for 6-isocyano-2,6,7-trimethyloct-2-ene?
The canonical SMILES for 6-isocyano-2,6,7-trimethyloct-2-ene is [C-]#[N+]C(C)(CCC=C(C)C)C(C)C.
What is the InChIKey of 6-isocyano-2,6,7-trimethyloct-2-ene?
The InChIKey is CWHAWBVFXLFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-10(2)8-7-9-12(5,13-6)11(3)4/h8,11H,7,9H2,1-5H3.
What are the key properties of 6-isocyano-2,6,7-trimethyloct-2-ene?
6-isocyano-2,6,7-trimethyloct-2-ene has a molecular weight of 179.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2,6,7-trimethyloct-2-ene is sourced from PubChem (CID 123535412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).