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

C29H48O3 — CID 15139446

IUPACicosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+
InChIKeyNTXQDNOGQGBPCH-YYDJUVGSSA-N
MW444.70 g/mol
LogP8.99
Rot. Bonds21

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

icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 15139446) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameicosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID15139446
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nameicosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+
InChIKeyNTXQDNOGQGBPCH-YYDJUVGSSA-N
XLogP8.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.99
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 icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 15139446) is icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is NTXQDNOGQGBPCH-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+.
What are the key properties of icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 444.70 g/mol, XLogP of 8.99, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 15139446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).