2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate

C28H56O6 — CID 87511702

IUPAC2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCC(O)CO)OCC(O)CO
InChIInChI=1S/C28H56O6/c29-23-26(31)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28(33)34-25-27(32)24-30/h26-27,29-32H,1-25H2
InChIKeyIFYIAETXNUGXJC-UHFFFAOYSA-N
MW488.75 g/mol
LogP5.82
Rot. Bonds27

About 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate

2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate (PubChem CID 87511702) has the molecular formula C28H56O6 and a molecular weight of 488.75 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
PubChem CID87511702
Molecular FormulaC28H56O6
Molecular Weight488.75 g/mol
Exact Mass488.41
IUPAC Name2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCC(O)CO)OCC(O)CO
InChIInChI=1S/C28H56O6/c29-23-26(31)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28(33)34-25-27(32)24-30/h26-27,29-32H,1-25H2
InChIKeyIFYIAETXNUGXJC-UHFFFAOYSA-N
XLogP5.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 10,11-dihydroxyundecanoate
CID 18431994
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl 10,11-dibromoundecanoate
CID 71387928
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate?
The IUPAC name of 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate (CID 87511702) is 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate?
The canonical SMILES for 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate is O=C(CCCCCCCCCCCCCCCCCCCCCCC(O)CO)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate?
The InChIKey is IFYIAETXNUGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O6/c29-23-26(31)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28(33)34-25-27(32)24-30/h26-27,29-32H,1-25H2.
What are the key properties of 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate?
2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate has a molecular weight of 488.75 g/mol, XLogP of 5.82, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate is sourced from PubChem (CID 87511702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).