3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine

C24H33N3O4 — CID 66699236

IUPAC3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/C14H22O2.C7H8O2.C3H3N3/c1-3-5-6-7-11-16-14-12(4-2)9-8-10-13(14)15;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H
InChIKeyKXCUVXXPFIXQBZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.19
Rot. Bonds8

About 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine

3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine (PubChem CID 66699236) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine.

Molecular Properties

Compound Name3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine
PubChem CID66699236
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/C14H22O2.C7H8O2.C3H3N3/c1-3-5-6-7-11-16-14-12(4-2)9-8-10-13(14)15;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H
InChIKeyKXCUVXXPFIXQBZ-UHFFFAOYSA-N
XLogP5.19
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.19
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-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The IUPAC name of 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine (CID 66699236) is 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine.
What is the SMILES notation for 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The canonical SMILES for 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine is CCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1.
What is the InChIKey of 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
The InChIKey is KXCUVXXPFIXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C7H8O2.C3H3N3/c1-3-5-6-7-11-16-14-12(4-2)9-8-10-13(14)15;1-9-7-5-3-2-4-6(7)8;1-2-4-6-5-3-1/h8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H.
What are the key properties of 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine?
3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine has a molecular weight of 427.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hexoxyphenol;2-methoxyphenol;triazine is sourced from PubChem (CID 66699236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).