3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid

C24H40O3 — CID 118862120

IUPAC3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)c1cc(C)c(O)c(CC)c1
InChIInChI=1S/C24H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-21(18-23(25)26)22-16-19(3)24(27)20(5-2)17-22/h16-17,21,27H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyCBQPAYHVZUPEAS-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.13
Rot. Bonds15

About 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid

3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid (PubChem CID 118862120) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
PubChem CID118862120
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)c1cc(C)c(O)c(CC)c1
InChIInChI=1S/C24H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-21(18-23(25)26)22-16-19(3)24(27)20(5-2)17-22/h16-17,21,27H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyCBQPAYHVZUPEAS-UHFFFAOYSA-N
XLogP7.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147
3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 174377215
3-pyrimidin-5-ylnonanoic acid
CID 151003204
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
CID 175577353
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid?
The IUPAC name of 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid (CID 118862120) is 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid.
What is the SMILES notation for 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid?
The canonical SMILES for 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid is CCCCCCCCCCCCC(CC(=O)O)c1cc(C)c(O)c(CC)c1.
What is the InChIKey of 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid?
The InChIKey is CBQPAYHVZUPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-21(18-23(25)26)22-16-19(3)24(27)20(5-2)17-22/h16-17,21,27H,4-15,18H2,1-3H3,(H,25,26).
What are the key properties of 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid?
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid has a molecular weight of 376.58 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid is sourced from PubChem (CID 118862120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).