3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid

C35H62O3 — CID 57189094

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC)C(CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27(10-2)29(26-32(36)37)28-24-30(34(3,4)5)33(38)31(25-28)35(6,7)8/h24-25,27,29,38H,9-23,26H2,1-8H3,(H,36,37)
InChIKeyCVOHXCCTVFZGOD-UHFFFAOYSA-N
MW530.88 g/mol
LogP11.05
Rot. Bonds19

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid (PubChem CID 57189094) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
PubChem CID57189094
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC)C(CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27(10-2)29(26-32(36)37)28-24-30(34(3,4)5)33(38)31(25-28)35(6,7)8/h24-25,27,29,38H,9-23,26H2,1-8H3,(H,36,37)
InChIKeyCVOHXCCTVFZGOD-UHFFFAOYSA-N
XLogP11.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 511.05
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

2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
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
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid (CID 57189094) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid is CCCCCCCCCCCCCCCC(CC)C(CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid?
The InChIKey is CVOHXCCTVFZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27(10-2)29(26-32(36)37)28-24-30(34(3,4)5)33(38)31(25-28)35(6,7)8/h24-25,27,29,38H,9-23,26H2,1-8H3,(H,36,37).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid has a molecular weight of 530.88 g/mol, XLogP of 11.05, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid is sourced from PubChem (CID 57189094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).