1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol

C28H54O10 — CID 174911380

IUPAC1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OCC(O)CO
InChIInChI=1S/C25H46O8.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24(30)18-22(28)25(31)32-20-21(27)19-26;1-3(5)2-4/h21-22,26-28H,2-20H2,1H3;3-5H,2H2,1H3
InChIKeySZBZMSZRKVFWKP-UHFFFAOYSA-N
MW550.73 g/mol
LogP3.32
Rot. Bonds23

About 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol

1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol (PubChem CID 174911380) has the molecular formula C28H54O10 and a molecular weight of 550.73 g/mol. Its IUPAC name is 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol.

Molecular Properties

Compound Name1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol
PubChem CID174911380
Molecular FormulaC28H54O10
Molecular Weight550.73 g/mol
Exact Mass550.37
IUPAC Name1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OCC(O)CO
InChIInChI=1S/C25H46O8.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24(30)18-22(28)25(31)32-20-21(27)19-26;1-3(5)2-4/h21-22,26-28H,2-20H2,1H3;3-5H,2H2,1H3
InChIKeySZBZMSZRKVFWKP-UHFFFAOYSA-N
XLogP3.32
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate
CID 87098314
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
2,3-dihydroxypropyl tetracosanoate
CID 14542801
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol?
The IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol (CID 174911380) is 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol.
What is the SMILES notation for 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol?
The canonical SMILES for 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OCC(O)CO.
What is the InChIKey of 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol?
The InChIKey is SZBZMSZRKVFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O8.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24(30)18-22(28)25(31)32-20-21(27)19-26;1-3(5)2-4/h21-22,26-28H,2-20H2,1H3;3-5H,2H2,1H3.
What are the key properties of 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol?
1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol has a molecular weight of 550.73 g/mol, XLogP of 3.32, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol is sourced from PubChem (CID 174911380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).