[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate

C35H60O3 — CID 141473450

IUPAC[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1
InChIInChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35(37)38-32-25-26-33-28-30-34(36)31-29-33/h25-26,28-31,36H,2-24,27,32H2,1H3/b26-25+
InChIKeyGHLSLKQYLGQTLV-OCEACIFDSA-N
MW528.86 g/mol
LogP11.33
Rot. Bonds27

About [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate

[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate (PubChem CID 141473450) has the molecular formula C35H60O3 and a molecular weight of 528.86 g/mol. Its IUPAC name is [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
PubChem CID141473450
Molecular FormulaC35H60O3
Molecular Weight528.86 g/mol
Exact Mass528.45
IUPAC Name[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1
InChIInChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35(37)38-32-25-26-33-28-30-34(36)31-29-33/h25-26,28-31,36H,2-24,27,32H2,1H3/b26-25+
InChIKeyGHLSLKQYLGQTLV-OCEACIFDSA-N
XLogP11.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 511.33
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)ethenyl tetradecanoate
CID 6710065
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
but-2-enyl octanoate
CID 141242223
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] decanoate
CID 88564768
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
CID 175188327

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate?
The IUPAC name of [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate (CID 141473450) is [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate.
What is the SMILES notation for [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate?
The canonical SMILES for [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1.
What is the InChIKey of [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate?
The InChIKey is GHLSLKQYLGQTLV-OCEACIFDSA-N. The full InChI is InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35(37)38-32-25-26-33-28-30-34(36)31-29-33/h25-26,28-31,36H,2-24,27,32H2,1H3/b26-25+.
What are the key properties of [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate?
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate has a molecular weight of 528.86 g/mol, XLogP of 11.33, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate is sourced from PubChem (CID 141473450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).