1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole

C25H35N3O2 — CID 53318797

IUPAC1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
SMILESCOc1cccc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C25H35N3O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)15-16-30-19-23-18-28(27-26-23)24-13-8-14-25(17-24)29-5/h8-9,11,13-15,17-18H,6-7,10,12,16,19H2,1-5H3/b21-11+,22-15+
InChIKeyIOIVNXANUBYNRC-XQOFNESLSA-N
MW409.57 g/mol
LogP6.21
Rot. Bonds12

About 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole

1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole (PubChem CID 53318797) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
PubChem CID53318797
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
SMILESCOc1cccc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C25H35N3O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)15-16-30-19-23-18-28(27-26-23)24-13-8-14-25(17-24)29-5/h8-9,11,13-15,17-18H,6-7,10,12,16,19H2,1-5H3/b21-11+,22-15+
InChIKeyIOIVNXANUBYNRC-XQOFNESLSA-N
XLogP6.21
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The IUPAC name of 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole (CID 53318797) is 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole is COc1cccc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The InChIKey is IOIVNXANUBYNRC-XQOFNESLSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)15-16-30-19-23-18-28(27-26-23)24-13-8-14-25(17-24)29-5/h8-9,11,13-15,17-18H,6-7,10,12,16,19H2,1-5H3/b21-11+,22-15+.
What are the key properties of 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole has a molecular weight of 409.57 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole is sourced from PubChem (CID 53318797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).