3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine

C26H37N3O4 — CID 66639258

IUPAC3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)ccc(CC)c1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/C16H26O2.C7H8O2.C3H3N3/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h10-11,17H,4-9,12H2,1-3H3;2-5,8H,1H3;1-3H
InChIKeyGMUDCCCPVSCMPS-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.75
Rot. Bonds9

About 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine

3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine (PubChem CID 66639258) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine.

Molecular Properties

Compound Name3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine
PubChem CID66639258
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)ccc(CC)c1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/C16H26O2.C7H8O2.C3H3N3/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h10-11,17H,4-9,12H2,1-3H3;2-5,8H,1H3;1-3H
InChIKeyGMUDCCCPVSCMPS-UHFFFAOYSA-N
XLogP5.75
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The IUPAC name of 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine (CID 66639258) is 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine.
What is the SMILES notation for 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The canonical SMILES for 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine is CCCCCCOc1c(O)ccc(CC)c1CC.COc1ccccc1O.c1cnnnc1.
What is the InChIKey of 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The InChIKey is GMUDCCCPVSCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C7H8O2.C3H3N3/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h10-11,17H,4-9,12H2,1-3H3;2-5,8H,1H3;1-3H.
What are the key properties of 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine has a molecular weight of 455.60 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2-hexoxyphenol;2-methoxyphenol;triazine is sourced from PubChem (CID 66639258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).