[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate

C33H52O6 — CID 172560348

IUPAC[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H52O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(34)39-32(35)25-24-28-26-29(37-2)33(36)30(27-28)38-3/h11-12,24-27,36H,4-10,13-23H2,1-3H3/b12-11-,25-24+
InChIKeyRYCFUYKFQPGUPP-HAVHCDHNSA-N
MW544.77 g/mol
LogP9.09
Rot. Bonds23

About [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate (PubChem CID 172560348) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
PubChem CID172560348
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H52O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(34)39-32(35)25-24-28-26-29(37-2)33(36)30(27-28)38-3/h11-12,24-27,36H,4-10,13-23H2,1-3H3/b12-11-,25-24+
InChIKeyRYCFUYKFQPGUPP-HAVHCDHNSA-N
XLogP9.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
CID 172560349
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
CID 141280976
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate?
The IUPAC name of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate (CID 172560348) is [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate.
What is the SMILES notation for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate?
The canonical SMILES for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate?
The InChIKey is RYCFUYKFQPGUPP-HAVHCDHNSA-N. The full InChI is InChI=1S/C33H52O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(34)39-32(35)25-24-28-26-29(37-2)33(36)30(27-28)38-3/h11-12,24-27,36H,4-10,13-23H2,1-3H3/b12-11-,25-24+.
What are the key properties of [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate?
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate has a molecular weight of 544.77 g/mol, XLogP of 9.09, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate is sourced from PubChem (CID 172560348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).