4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene

C15H25N — CID 58555311

IUPAC4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(C)CCC(C)C1CC=C(C)CC1
InChIInChI=1S/C15H25N/c1-12-6-8-14(9-7-12)13(2)10-11-15(3,4)16-5/h6,13-14H,7-11H2,1-4H3
InChIKeyRGVULHZGDDXONG-UHFFFAOYSA-N
MW219.37 g/mol
LogP4.85
Rot. Bonds4

About 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene

4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene (PubChem CID 58555311) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
PubChem CID58555311
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(C)CCC(C)C1CC=C(C)CC1
InChIInChI=1S/C15H25N/c1-12-6-8-14(9-7-12)13(2)10-11-15(3,4)16-5/h6,13-14H,7-11H2,1-4H3
InChIKeyRGVULHZGDDXONG-UHFFFAOYSA-N
XLogP4.85
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene?
The IUPAC name of 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene (CID 58555311) is 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene.
What is the SMILES notation for 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene?
The canonical SMILES for 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene is [C-]#[N+]C(C)(C)CCC(C)C1CC=C(C)CC1.
What is the InChIKey of 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene?
The InChIKey is RGVULHZGDDXONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-12-6-8-14(9-7-12)13(2)10-11-15(3,4)16-5/h6,13-14H,7-11H2,1-4H3.
What are the key properties of 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene?
4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene has a molecular weight of 219.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-5-methylhexan-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 58555311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).