1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole

C19H25N3O — CID 53323632

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C19H25N3O/c1-15(2)7-5-8-16(3)11-12-22-14-19(20-21-22)17-9-6-10-18(13-17)23-4/h6-7,9-11,13-14H,5,8,12H2,1-4H3/b16-11+
InChIKeyMPCGVNFEWGTHKV-LFIBNONCSA-N
MW311.43 g/mol
LogP4.65
Rot. Bonds7

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole (PubChem CID 53323632) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole
PubChem CID53323632
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C19H25N3O/c1-15(2)7-5-8-16(3)11-12-22-14-19(20-21-22)17-9-6-10-18(13-17)23-4/h6-7,9-11,13-14H,5,8,12H2,1-4H3/b16-11+
InChIKeyMPCGVNFEWGTHKV-LFIBNONCSA-N
XLogP4.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole (CID 53323632) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole is COc1cccc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)c1.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole?
The InChIKey is MPCGVNFEWGTHKV-LFIBNONCSA-N. The full InChI is InChI=1S/C19H25N3O/c1-15(2)7-5-8-16(3)11-12-22-14-19(20-21-22)17-9-6-10-18(13-17)23-4/h6-7,9-11,13-14H,5,8,12H2,1-4H3/b16-11+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole has a molecular weight of 311.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(3-methoxyphenyl)triazole is sourced from PubChem (CID 53323632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).