4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene

C16H25N — CID 74051626

IUPAC4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(CCC=C(C)C)C1CC=C(C)CC1
InChIInChI=1S/C16H25N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,6,9-12H2,1-4H3
InChIKeyCSKXFQOQKCBFIG-UHFFFAOYSA-N
MW231.38 g/mol
LogP5.16
Rot. Bonds4

About 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene

4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene (PubChem CID 74051626) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
PubChem CID74051626
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(CCC=C(C)C)C1CC=C(C)CC1
InChIInChI=1S/C16H25N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,6,9-12H2,1-4H3
InChIKeyCSKXFQOQKCBFIG-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'}

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Related Compounds

axinythiocyanate A
CID 44588454
3-Isocyanotheonellin
CID 11368241
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 11390413
(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 23425791
3-Cyclohexene-1-methanamine, alpha,alpha,4-trimethyl-
CID 547150
N-[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]methanimine
CID 15173163
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
(S)-2-(4-Methylcyclohex-3-en-1-yl)propan-2-amine
CID 15736831
1-Methyl-4-(propan-2-yl)cyclohex-3-en-1-amine
CID 129834359
(4S)-4-(2-azidopropan-2-yl)-1-methylcyclohexene
CID 135030611
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 14658574
4-(2-Azido-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 134860258

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The IUPAC name of 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene (CID 74051626) is 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene.
What is the SMILES notation for 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The canonical SMILES for 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene is [C-]#[N+]C(C)(CCC=C(C)C)C1CC=C(C)CC1.
What is the InChIKey of 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The InChIKey is CSKXFQOQKCBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,6,9-12H2,1-4H3.
What are the key properties of 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene 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 4-(2-isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 74051626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).