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

C25H46O8 — CID 174558053

IUPAC4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CC(=O)OCC(O)CO
InChIInChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-25(31)22(28)18-24(30)32-20-21(27)19-26/h21-22,26-28H,2-20H2,1H3
InChIKeyWVPCBCUDQIMVQW-UHFFFAOYSA-N
MW474.64 g/mol
LogP3.97
Rot. Bonds22

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

4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate (PubChem CID 174558053) has the molecular formula C25H46O8 and a molecular weight of 474.64 g/mol. Its IUPAC name is 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
PubChem CID174558053
Molecular FormulaC25H46O8
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CC(=O)OCC(O)CO
InChIInChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-25(31)22(28)18-24(30)32-20-21(27)19-26/h21-22,26-28H,2-20H2,1H3
InChIKeyWVPCBCUDQIMVQW-UHFFFAOYSA-N
XLogP3.97
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate;propane-1,2-diol
CID 174911380
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropanoyl octadecanoate;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 88669164
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate?
The IUPAC name of 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate (CID 174558053) is 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate.
What is the SMILES notation for 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate?
The canonical SMILES for 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CC(=O)OCC(O)CO.
What is the InChIKey of 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate?
The InChIKey is WVPCBCUDQIMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-25(31)22(28)18-24(30)32-20-21(27)19-26/h21-22,26-28H,2-20H2,1H3.
What are the key properties of 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate?
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate has a molecular weight of 474.64 g/mol, XLogP of 3.97, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate is sourced from PubChem (CID 174558053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).