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

C25H40O3 — CID 20815819

IUPAChexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+
InChIKeyUYRIBRFIGLHCHE-DYTRJAOYSA-N
MW388.59 g/mol
LogP7.43
Rot. Bonds17

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

hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 20815819) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID20815819
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Namehexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+
InChIKeyUYRIBRFIGLHCHE-DYTRJAOYSA-N
XLogP7.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.43
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 hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 20815819) is hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is UYRIBRFIGLHCHE-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+.
What are the key properties of hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 388.59 g/mol, XLogP of 7.43, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 20815819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).