2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate

C34H56O8 — CID 85130638

IUPAC2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2
InChIKeyROUDWUBBDTZVED-UHFFFAOYSA-N
MW592.81 g/mol
LogP7.35
Rot. Bonds27

About 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate

2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate (PubChem CID 85130638) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
PubChem CID85130638
Molecular FormulaC34H56O8
Molecular Weight592.81 g/mol
Exact Mass592.40
IUPAC Name2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2
InChIKeyROUDWUBBDTZVED-UHFFFAOYSA-N
XLogP7.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863
[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
CID 132941542
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162945043
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate?
The IUPAC name of 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate (CID 85130638) is 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate?
The canonical SMILES for 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate is O=C(C=Cc1ccc(O)c(O)c1)OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate?
The InChIKey is ROUDWUBBDTZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2.
What are the key properties of 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate?
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate has a molecular weight of 592.81 g/mol, XLogP of 7.35, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate is sourced from PubChem (CID 85130638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).