methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene

C9H14N2 — CID 163597242

IUPACmethyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene
SMILESC=CC(=C\[C@@H](C)C=C)/N=N/C
InChIInChI=1S/C9H14N2/c1-5-8(3)7-9(6-2)11-10-4/h5-8H,1-2H2,3-4H3/b9-7+,11-10+/t8-/m0/s1
InChIKeyGUMUGQBUEAXZFP-XICNDOBCSA-N
MW150.22 g/mol
LogP2.96
Rot. Bonds4

About methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene

methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene (PubChem CID 163597242) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene.

Molecular Properties

Compound Namemethyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene
PubChem CID163597242
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Namemethyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene
SMILESC=CC(=C\[C@@H](C)C=C)/N=N/C
InChIInChI=1S/C9H14N2/c1-5-8(3)7-9(6-2)11-10-4/h5-8H,1-2H2,3-4H3/b9-7+,11-10+/t8-/m0/s1
InChIKeyGUMUGQBUEAXZFP-XICNDOBCSA-N
XLogP2.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene?
The IUPAC name of methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene (CID 163597242) is methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene.
What is the SMILES notation for methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene?
The canonical SMILES for methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene is C=CC(=C\[C@@H](C)C=C)/N=N/C.
What is the InChIKey of methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene?
The InChIKey is GUMUGQBUEAXZFP-XICNDOBCSA-N. The full InChI is InChI=1S/C9H14N2/c1-5-8(3)7-9(6-2)11-10-4/h5-8H,1-2H2,3-4H3/b9-7+,11-10+/t8-/m0/s1.
What are the key properties of methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene?
methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene has a molecular weight of 150.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3E,5S)-5-methylhepta-1,3,6-trien-3-yl]diazene is sourced from PubChem (CID 163597242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).