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

C27H44O3 — CID 12018904

IUPACoctadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
InChIKeySXXOKKBSVARFFB-BSYVCWPDSA-N
MW416.65 g/mol
LogP8.21
Rot. Bonds19

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

octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 12018904) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID12018904
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Nameoctadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
InChIKeySXXOKKBSVARFFB-BSYVCWPDSA-N
XLogP8.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.21
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 octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 12018904) is octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SXXOKKBSVARFFB-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+.
What are the key properties of octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 416.65 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 12018904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).