3-(4-hydroxyphenyl)propyl pentacosanoate

C34H60O3 — CID 100927949

IUPAC3-(4-hydroxyphenyl)propyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCc1ccc(O)cc1
InChIInChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(36)37-31-24-25-32-27-29-33(35)30-28-32/h27-30,35H,2-26,31H2,1H3
InChIKeySMFRNZMKWGEDNW-UHFFFAOYSA-N
MW516.85 g/mol
LogP10.86
Rot. Bonds27

About 3-(4-hydroxyphenyl)propyl pentacosanoate

3-(4-hydroxyphenyl)propyl pentacosanoate (PubChem CID 100927949) has the molecular formula C34H60O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)propyl pentacosanoate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)propyl pentacosanoate
PubChem CID100927949
Molecular FormulaC34H60O3
Molecular Weight516.85 g/mol
Exact Mass516.45
IUPAC Name3-(4-hydroxyphenyl)propyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCc1ccc(O)cc1
InChIInChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(36)37-31-24-25-32-27-29-33(35)30-28-32/h27-30,35H,2-26,31H2,1H3
InChIKeySMFRNZMKWGEDNW-UHFFFAOYSA-N
XLogP10.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 510.86
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-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
(4-propylphenyl)methyl decanoate
CID 23119708
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
butyl 4-(4-aminophenyl)butanoate
CID 89374601
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)propyl pentacosanoate?
The IUPAC name of 3-(4-hydroxyphenyl)propyl pentacosanoate (CID 100927949) is 3-(4-hydroxyphenyl)propyl pentacosanoate.
What is the SMILES notation for 3-(4-hydroxyphenyl)propyl pentacosanoate?
The canonical SMILES for 3-(4-hydroxyphenyl)propyl pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)propyl pentacosanoate?
The InChIKey is SMFRNZMKWGEDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(36)37-31-24-25-32-27-29-33(35)30-28-32/h27-30,35H,2-26,31H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)propyl pentacosanoate?
3-(4-hydroxyphenyl)propyl pentacosanoate has a molecular weight of 516.85 g/mol, XLogP of 10.86, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)propyl pentacosanoate is sourced from PubChem (CID 100927949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).