[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate

C38H64O7 — CID 163029037

IUPAC[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C38H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37(41)44-31-34(39)32-45-38(42)29-27-33-26-28-35(40)36(30-33)43-2/h26-30,34,39-40H,3-25,31-32H2,1-2H3
InChIKeyRQLQIHOSBLFJRD-UHFFFAOYSA-N
MW632.92 g/mol
LogP9.85
Rot. Bonds30

About [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate

[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate (PubChem CID 163029037) has the molecular formula C38H64O7 and a molecular weight of 632.92 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
PubChem CID163029037
Molecular FormulaC38H64O7
Molecular Weight632.92 g/mol
Exact Mass632.47
IUPAC Name[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C38H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37(41)44-31-34(39)32-45-38(42)29-27-33-26-28-35(40)36(30-33)43-2/h26-30,34,39-40H,3-25,31-32H2,1-2H3
InChIKeyRQLQIHOSBLFJRD-UHFFFAOYSA-N
XLogP9.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
CID 132941542
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
CID 174585441
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
CID 11462190

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate?
The IUPAC name of [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate (CID 163029037) is [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate.
What is the SMILES notation for [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate?
The canonical SMILES for [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate?
The InChIKey is RQLQIHOSBLFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37(41)44-31-34(39)32-45-38(42)29-27-33-26-28-35(40)36(30-33)43-2/h26-30,34,39-40H,3-25,31-32H2,1-2H3.
What are the key properties of [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate?
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate has a molecular weight of 632.92 g/mol, XLogP of 9.85, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate is sourced from PubChem (CID 163029037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).