docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C31H52O3 — CID 10005036

IUPACdocosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C31H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34-31(33)27-24-29-22-25-30(32)26-23-29/h22-27,32H,2-21,28H2,1H3/b27-24+
InChIKeyPHDAMXFKBIUHBU-SOYKGTTHSA-N
MW472.75 g/mol
LogP9.77
Rot. Bonds23

About docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 10005036) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedocosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID10005036
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Namedocosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C31H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34-31(33)27-24-29-22-25-30(32)26-23-29/h22-27,32H,2-21,28H2,1H3/b27-24+
InChIKeyPHDAMXFKBIUHBU-SOYKGTTHSA-N
XLogP9.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 10005036) is docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is PHDAMXFKBIUHBU-SOYKGTTHSA-N. The full InChI is InChI=1S/C31H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34-31(33)27-24-29-22-25-30(32)26-23-29/h22-27,32H,2-21,28H2,1H3/b27-24+.
What are the key properties of docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 472.75 g/mol, XLogP of 9.77, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10005036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).