3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid

C29H50O3 — CID 118862062

IUPAC3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(CC)c1
InChIInChI=1S/C29H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(23-28(30)31)27-21-24(5-2)29(32)25(6-3)22-27/h21-22,26,32H,4-20,23H2,1-3H3,(H,30,31)
InChIKeyFFLVOJMJMCMXOZ-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.95
Rot. Bonds20

About 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid

3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid (PubChem CID 118862062) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid.

Molecular Properties

Compound Name3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
PubChem CID118862062
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(CC)c1
InChIInChI=1S/C29H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(23-28(30)31)27-21-24(5-2)29(32)25(6-3)22-27/h21-22,26,32H,4-20,23H2,1-3H3,(H,30,31)
InChIKeyFFLVOJMJMCMXOZ-UHFFFAOYSA-N
XLogP8.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.95
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)tricosanoic acid
CID 118862198
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
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-pyrimidin-5-ylnonanoic acid
CID 151003204
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
4-heptan-3-yl-2,6-bis(hydroxymethyl)phenol
CID 70931644
3,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 174377215
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid?
The IUPAC name of 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid (CID 118862062) is 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid.
What is the SMILES notation for 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid?
The canonical SMILES for 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)O)c1cc(CC)c(O)c(CC)c1.
What is the InChIKey of 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid?
The InChIKey is FFLVOJMJMCMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(23-28(30)31)27-21-24(5-2)29(32)25(6-3)22-27/h21-22,26,32H,4-20,23H2,1-3H3,(H,30,31).
What are the key properties of 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid?
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid has a molecular weight of 446.72 g/mol, XLogP of 8.95, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid is sourced from PubChem (CID 118862062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).