(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene

C20H31N — CID 102431449

IUPAC(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene
SMILES[C-]#[N+]C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C20H31N/c1-16(2)8-6-9-17(3)10-7-11-20(21-5)19-14-12-18(4)13-15-19/h8,10,12,19-20H,6-7,9,11,13-15H2,1-4H3/b17-10+/t19-,20?/m0/s1
InChIKeyHOTOOOFDUYAWJM-RQPQYBQYSA-N
MW285.47 g/mol
LogP6.49
Rot. Bonds7

About (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene

(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene (PubChem CID 102431449) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene.

Molecular Properties

Compound Name(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene
PubChem CID102431449
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene
SMILES[C-]#[N+]C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C20H31N/c1-16(2)8-6-9-17(3)10-7-11-20(21-5)19-14-12-18(4)13-15-19/h8,10,12,19-20H,6-7,9,11,13-15H2,1-4H3/b17-10+/t19-,20?/m0/s1
InChIKeyHOTOOOFDUYAWJM-RQPQYBQYSA-N
XLogP6.49
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.49
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 (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
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-Isocyano-1-(3-methylbut-2-enyl)cyclohexane
CID 59350185
(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-(4,6-dimethyldec-3-en-5-yl)methanimine
CID 91311305
N,N-dimethyl-4-propan-2-ylcyclohex-3-en-1-amine
CID 118551825
1-(4-Methylidenecyclohexyl)ethyl-methylidyneazanium
CID 123218456
1-(2,4-dimethylcyclohex-3-en-1-yl)-N,N-dimethylbutan-1-amine
CID 123276142
N,N,4,7-tetramethylcyclohept-3-en-1-amine
CID 123286372

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene?
The IUPAC name of (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene (CID 102431449) is (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene.
What is the SMILES notation for (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene?
The canonical SMILES for (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene is [C-]#[N+]C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC=C(C)CC1.
What is the InChIKey of (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene?
The InChIKey is HOTOOOFDUYAWJM-RQPQYBQYSA-N. The full InChI is InChI=1S/C20H31N/c1-16(2)8-6-9-17(3)10-7-11-20(21-5)19-14-12-18(4)13-15-19/h8,10,12,19-20H,6-7,9,11,13-15H2,1-4H3/b17-10+/t19-,20?/m0/s1.
What are the key properties of (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene?
(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene has a molecular weight of 285.47 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene is sourced from PubChem (CID 102431449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).