octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate

C35H62O3 — CID 22015149

IUPACoctadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C35H62O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-38-34(36)27-26-31-29-32(24-8-5-2)35(37)33(30-31)25-9-6-3/h29-30,37H,4-28H2,1-3H3
InChIKeyQJNLTJUIWSYOJY-UHFFFAOYSA-N
MW530.88 g/mol
LogP10.81
Rot. Bonds26

About octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate

octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate (PubChem CID 22015149) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
PubChem CID22015149
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Nameoctadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C35H62O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-38-34(36)27-26-31-29-32(24-8-5-2)35(37)33(30-31)25-9-6-3/h29-30,37H,4-28H2,1-3H3
InChIKeyQJNLTJUIWSYOJY-UHFFFAOYSA-N
XLogP10.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 175386643
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The IUPAC name of octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate (CID 22015149) is octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1.
What is the InChIKey of octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The InChIKey is QJNLTJUIWSYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-38-34(36)27-26-31-29-32(24-8-5-2)35(37)33(30-31)25-9-6-3/h29-30,37H,4-28H2,1-3H3.
What are the key properties of octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate has a molecular weight of 530.88 g/mol, XLogP of 10.81, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 22015149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).