2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate

C26H42O3 — CID 21044048

IUPAC2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)29-23-22-24-18-20-25(27)21-19-24/h9-10,18-21,27H,2-8,11-17,22-23H2,1H3/b10-9+
InChIKeyNEDFFPHPQFWCRE-MDZDMXLPSA-N
MW402.62 g/mol
LogP7.52
Rot. Bonds18

About 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate

2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate (PubChem CID 21044048) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
PubChem CID21044048
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)29-23-22-24-18-20-25(27)21-19-24/h9-10,18-21,27H,2-8,11-17,22-23H2,1H3/b10-9+
InChIKeyNEDFFPHPQFWCRE-MDZDMXLPSA-N
XLogP7.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate (CID 21044048) is 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate?
The InChIKey is NEDFFPHPQFWCRE-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)29-23-22-24-18-20-25(27)21-19-24/h9-10,18-21,27H,2-8,11-17,22-23H2,1H3/b10-9+.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate?
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate has a molecular weight of 402.62 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate is sourced from PubChem (CID 21044048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).