5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol

C23H40O4 — CID 59445639

IUPAC5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
SMILESCCCCCCCCCCCCCOCC(O)COc1ccc(C)c(O)c1
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-26-18-21(24)19-27-22-15-14-20(2)23(25)17-22/h14-15,17,21,24-25H,3-13,16,18-19H2,1-2H3
InChIKeyJVJUBXUJZKTGEU-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.77
Rot. Bonds17

About 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol

5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol (PubChem CID 59445639) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol.

Molecular Properties

Compound Name5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
PubChem CID59445639
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
SMILESCCCCCCCCCCCCCOCC(O)COc1ccc(C)c(O)c1
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-26-18-21(24)19-27-22-15-14-20(2)23(25)17-22/h14-15,17,21,24-25H,3-13,16,18-19H2,1-2H3
InChIKeyJVJUBXUJZKTGEU-UHFFFAOYSA-N
XLogP5.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
CID 155733634
2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 135843595
2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol
CID 137257294
5-butoxy-2-methylphenol
CID 59445644
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-dodecoxyphenol;5-(3-butoxy-2-hydroxypropoxy)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol;methane
CID 139606045
5-(3-heptan-3-yloxy-2-hydroxypropoxy)-2-methylphenol
CID 54296084
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol;5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 136595116
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol?
The IUPAC name of 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol (CID 59445639) is 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol.
What is the SMILES notation for 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol?
The canonical SMILES for 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol is CCCCCCCCCCCCCOCC(O)COc1ccc(C)c(O)c1.
What is the InChIKey of 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol?
The InChIKey is JVJUBXUJZKTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-26-18-21(24)19-27-22-15-14-20(2)23(25)17-22/h14-15,17,21,24-25H,3-13,16,18-19H2,1-2H3.
What are the key properties of 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol?
5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol has a molecular weight of 380.57 g/mol, XLogP of 5.77, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol is sourced from PubChem (CID 59445639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).