bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid

C46H90O13 — CID 139391655

IUPACbis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C21H42O4.C4H6O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;5-2(4(8)9)1-3(6)7/h2*20,22-23H,2-19H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyMGXOEQKHSOEGMV-UHFFFAOYSA-N
MW851.21 g/mol
LogP9.20
Rot. Bonds41

About bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid

bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid (PubChem CID 139391655) has the molecular formula C46H90O13 and a molecular weight of 851.21 g/mol. Its IUPAC name is bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid.

Molecular Properties

Compound Namebis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid
PubChem CID139391655
Molecular FormulaC46H90O13
Molecular Weight851.21 g/mol
Exact Mass850.64
IUPAC Namebis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C21H42O4.C4H6O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;5-2(4(8)9)1-3(6)7/h2*20,22-23H,2-19H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyMGXOEQKHSOEGMV-UHFFFAOYSA-N
XLogP9.20
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500851.21
LogP ≤ 59.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
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
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid?
The IUPAC name of bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid (CID 139391655) is bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid.
What is the SMILES notation for bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid?
The canonical SMILES for bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CC(O)C(=O)O.
What is the InChIKey of bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid?
The InChIKey is MGXOEQKHSOEGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H42O4.C4H6O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;5-2(4(8)9)1-3(6)7/h2*20,22-23H,2-19H2,1H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid?
bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid has a molecular weight of 851.21 g/mol, XLogP of 9.20, 41 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid is sourced from PubChem (CID 139391655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).