1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene

C16H27N — CID 20847500

IUPAC1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene
SMILES[C-]#[N+]C(CCC(C)C1=CCC(C)CC1)C(C)C
InChIInChI=1S/C16H27N/c1-12(2)16(17-5)11-8-14(4)15-9-6-13(3)7-10-15/h9,12-14,16H,6-8,10-11H2,1-4H3
InChIKeyFYZLAYGMGJOIRR-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.09
Rot. Bonds5

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

1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene (PubChem CID 20847500) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene.

Molecular Properties

Compound Name1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene
PubChem CID20847500
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene
SMILES[C-]#[N+]C(CCC(C)C1=CCC(C)CC1)C(C)C
InChIInChI=1S/C16H27N/c1-12(2)16(17-5)11-8-14(4)15-9-6-13(3)7-10-15/h9,12-14,16H,6-8,10-11H2,1-4H3
InChIKeyFYZLAYGMGJOIRR-UHFFFAOYSA-N
XLogP5.09
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.40
LogP ≤ 55.09
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

(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
CID 164666388
(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
CID 643196
4-(2-Isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 74051626
4-Hexyl-1,6-bis(8-isocyanooctyl)-5-octylcyclohexene
CID 20041837
4-(5-Isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
CID 58555311
1-(4-Ethylcyclohexen-1-yl)propan-2-amine
CID 67556058
(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine
CID 68093722
(2S)-N,N-dimethyl-4-[(1R)-2-methylcyclohex-2-en-1-yl]butan-2-amine
CID 68340973
N-[[(1S)-2-butan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylbutan-1-amine
CID 68341123
(2S)-4-(4-propylcyclohex-3-en-1-yl)butan-2-amine
CID 70312685
4-Butan-2-ylcyclohex-3-en-1-amine
CID 83261784

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene?
The IUPAC name of 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene (CID 20847500) is 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene.
What is the SMILES notation for 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene?
The canonical SMILES for 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene is [C-]#[N+]C(CCC(C)C1=CCC(C)CC1)C(C)C.
What is the InChIKey of 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene?
The InChIKey is FYZLAYGMGJOIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-12(2)16(17-5)11-8-14(4)15-9-6-13(3)7-10-15/h9,12-14,16H,6-8,10-11H2,1-4H3.
What are the key properties of 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene?
1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene has a molecular weight of 233.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-6-methylheptan-2-yl)-4-methylcyclohexene is sourced from PubChem (CID 20847500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).