decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate

C19H28O5 — CID 122183243

IUPACdecyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H28O5/c1-2-3-4-5-6-7-8-9-12-24-18(22)11-10-15-13-16(20)19(23)17(21)14-15/h10-11,13-14,20-21,23H,2-9,12H2,1H3/b11-10+
InChIKeyOWEKZOWXFBOKOI-ZHACJKMWSA-N
MW336.43 g/mol
LogP4.50
Rot. Bonds11

About decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate

decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (PubChem CID 122183243) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedecyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
PubChem CID122183243
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namedecyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H28O5/c1-2-3-4-5-6-7-8-9-12-24-18(22)11-10-15-13-16(20)19(23)17(21)14-15/h10-11,13-14,20-21,23H,2-9,12H2,1H3/b11-10+
InChIKeyOWEKZOWXFBOKOI-ZHACJKMWSA-N
XLogP4.50
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The IUPAC name of decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (CID 122183243) is decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The canonical SMILES for decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate is CCCCCCCCCCOC(=O)/C=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The InChIKey is OWEKZOWXFBOKOI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H28O5/c1-2-3-4-5-6-7-8-9-12-24-18(22)11-10-15-13-16(20)19(23)17(21)14-15/h10-11,13-14,20-21,23H,2-9,12H2,1H3/b11-10+.
What are the key properties of decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 122183243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).