octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C27H44O4 — CID 5320237

IUPACoctadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+
InChIKeyQYVZEPLDLPYECM-XUTLUUPISA-N
MW432.65 g/mol
LogP7.92
Rot. Bonds19

About octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 5320237) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID5320237
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Nameoctadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+
InChIKeyQYVZEPLDLPYECM-XUTLUUPISA-N
XLogP7.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 5320237) is octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is QYVZEPLDLPYECM-XUTLUUPISA-N. The full InChI is InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+.
What are the key properties of octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 432.65 g/mol, XLogP of 7.92, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5320237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).