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

C16H25N — CID 11299212

IUPAC1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane
SMILES[C-]#[N+]C1(C)CCC(C(=C)CCC=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/h7,15H,3,6,8-12H2,1-2,4H3
InChIKeyAUJRLJBMOPBACN-UHFFFAOYSA-N
MW231.38 g/mol
LogP5.16
Rot. Bonds4

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

1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane (PubChem CID 11299212) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane.

Molecular Properties

Compound Name1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane
PubChem CID11299212
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane
SMILES[C-]#[N+]C1(C)CCC(C(=C)CCC=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/h7,15H,3,6,8-12H2,1-2,4H3
InChIKeyAUJRLJBMOPBACN-UHFFFAOYSA-N
XLogP5.16
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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'}

Analyze 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane?
The IUPAC name of 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane (CID 11299212) is 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane.
What is the SMILES notation for 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane?
The canonical SMILES for 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane is [C-]#[N+]C1(C)CCC(C(=C)CCC=C(C)C)CC1.
What is the InChIKey of 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane?
The InChIKey is AUJRLJBMOPBACN-UHFFFAOYSA-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/h7,15H,3,6,8-12H2,1-2,4H3.
What are the key properties of 1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane?
1-isocyano-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexane has a molecular weight of 231.38 g/mol, XLogP of 5.16, 4 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-(6-methylhepta-1,5-dien-2-yl)cyclohexane is sourced from PubChem (CID 11299212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).