1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane

C16H25N — CID 11064280

IUPAC1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane
SMILES[C-]#[N+]C1(C)CCC(/C(C)=C/CC=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/h7-8,15H,6,9-12H2,1-4H3/b14-8+
InChIKeyWSVYXSIFHUYKDX-RIYZIHGNSA-N
MW231.38 g/mol
LogP5.16
Rot. Bonds3

About 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane

1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane (PubChem CID 11064280) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane.

Molecular Properties

Compound Name1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane
PubChem CID11064280
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane
SMILES[C-]#[N+]C1(C)CCC(/C(C)=C/CC=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/h7-8,15H,6,9-12H2,1-4H3/b14-8+
InChIKeyWSVYXSIFHUYKDX-RIYZIHGNSA-N
XLogP5.16
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 ≤ 55.16
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

3-Isocyanotheonellin
CID 11368241
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
N-[1-methyl-4-(7-methylocta-2,4-dien-2-yl)cyclohexyl]methanimine
CID 162966383
10-Isocyano-4-cadinene
CID 10728244
CID 45141910
CID 45141910
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
CID 164666388
(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 164684197
1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
CID 10911409
10-isocyano-4-amorphene [C16H25N]
CID 23424614
1-Isocyano-4-amorphene [C16H25N]
CID 23425709
4-(2-Isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 74051626
3-Isocyanobisabolane-8,10-diene [C16H25N]
CID 101602476

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane?
The IUPAC name of 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane (CID 11064280) is 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane.
What is the SMILES notation for 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane?
The canonical SMILES for 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane is [C-]#[N+]C1(C)CCC(/C(C)=C/CC=C(C)C)CC1.
What is the InChIKey of 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane?
The InChIKey is WSVYXSIFHUYKDX-RIYZIHGNSA-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/h7-8,15H,6,9-12H2,1-4H3/b14-8+.
What are the key properties of 1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane?
1-isocyano-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane has a molecular weight of 231.38 g/mol, XLogP of 5.16, 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)-6-methylhepta-2,5-dien-2-yl]cyclohexane is sourced from PubChem (CID 11064280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).