bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine

C38H55N3O6 — CID 68623566

IUPACbis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)cccc1CC.CCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/2C14H22O2.C7H8O2.C3H3N3/c2*1-3-5-6-7-11-16-14-12(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/h2*8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H
InChIKeyWEJMCOCZXDRTKS-UHFFFAOYSA-N
MW649.87 g/mol
LogP9.10
Rot. Bonds15

About bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine

bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine (PubChem CID 68623566) has the molecular formula C38H55N3O6 and a molecular weight of 649.87 g/mol. Its IUPAC name is bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine.

Molecular Properties

Compound Namebis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine
PubChem CID68623566
Molecular FormulaC38H55N3O6
Molecular Weight649.87 g/mol
Exact Mass649.41
IUPAC Namebis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine
SMILESCCCCCCOc1c(O)cccc1CC.CCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1
InChIInChI=1S/2C14H22O2.C7H8O2.C3H3N3/c2*1-3-5-6-7-11-16-14-12(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/h2*8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H
InChIKeyWEJMCOCZXDRTKS-UHFFFAOYSA-N
XLogP9.10
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
CID 66601021
2-butoxy-3-ethylphenol
CID 67732111
5-ethyl-4-hexoxy-2-methoxy-3-phenylphenol;triazine
CID 87522650
3,4-diethyl-2-hexoxyphenol;4-(2-methoxyphenyl)triazine
CID 66902350
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
2,3-dipentoxyphenol
CID 57426098
2-tridecoxyphenol
CID 67178320
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1-ethyl-2-heptoxybenzene
CID 22723794

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine?
The IUPAC name of bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine (CID 68623566) is bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine.
What is the SMILES notation for bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine?
The canonical SMILES for bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine is CCCCCCOc1c(O)cccc1CC.CCCCCCOc1c(O)cccc1CC.COc1ccccc1O.c1cnnnc1.
What is the InChIKey of bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine?
The InChIKey is WEJMCOCZXDRTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O2.C7H8O2.C3H3N3/c2*1-3-5-6-7-11-16-14-12(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/h2*8-10,15H,3-7,11H2,1-2H3;2-5,8H,1H3;1-3H.
What are the key properties of bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine?
bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine has a molecular weight of 649.87 g/mol, XLogP of 9.10, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine is sourced from PubChem (CID 68623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).