1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane

C16H25N — CID 10911409

IUPAC1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
SMILES[C-]#[N+]C1(C)CCC(/C(C)=C/C=C/C(C)C)CC1
InChIInChI=1S/C16H25N/c1-13(2)7-6-8-14(3)15-9-11-16(4,17-5)12-10-15/h6-8,13,15H,9-12H2,1-4H3/b7-6+,14-8+
InChIKeyMARLZIFXCZUGPF-MDVYSFJGSA-N
MW231.38 g/mol
LogP5.01
Rot. Bonds3

About 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane

1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane (PubChem CID 10911409) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane.

Molecular Properties

Compound Name1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
PubChem CID10911409
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
SMILES[C-]#[N+]C1(C)CCC(/C(C)=C/C=C/C(C)C)CC1
InChIInChI=1S/C16H25N/c1-13(2)7-6-8-14(3)15-9-11-16(4,17-5)12-10-15/h6-8,13,15H,9-12H2,1-4H3/b7-6+,14-8+
InChIKeyMARLZIFXCZUGPF-MDVYSFJGSA-N
XLogP5.01
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Isocyanotheonellin
CID 11368241
Theonellin isothiocyanate
CID 13579867
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
1-Isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
CID 73184989
N-[1-methyl-4-(7-methylocta-2,4-dien-2-yl)cyclohexyl]methanimine
CID 162966383
1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine
CID 142810005
4-(2-Isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 74051626
3-Isocyanobisabolane-8,10-diene [C16H25N]
CID 101602476
(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene
CID 123839537
(Z)-but-2-ene;ethane;ethene;1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine
CID 142810004
1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine
CID 143083252
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylcyclohexan-1-amine
CID 153602460

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The IUPAC name of 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane (CID 10911409) is 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane.
What is the SMILES notation for 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The canonical SMILES for 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane is [C-]#[N+]C1(C)CCC(/C(C)=C/C=C/C(C)C)CC1.
What is the InChIKey of 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
The InChIKey is MARLZIFXCZUGPF-MDVYSFJGSA-N. The full InChI is InChI=1S/C16H25N/c1-13(2)7-6-8-14(3)15-9-11-16(4,17-5)12-10-15/h6-8,13,15H,9-12H2,1-4H3/b7-6+,14-8+.
What are the key properties of 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane?
1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane has a molecular weight of 231.38 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane is sourced from PubChem (CID 10911409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).