2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid

C27H50O11 — CID 175301239

IUPAC2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid
SMILESCC(=O)OC(C(=O)O)C(OCC(O)CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C9H14O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(11)18-7(9(15)16)6(8(13)14)17-3-5(12)2-10/h2-17H2,1H3,(H,19,20);5-7,10,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyMETDWAZOHVHMFG-UHFFFAOYSA-N
MW550.69 g/mol
LogP4.16
Rot. Bonds24

About 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid

2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid (PubChem CID 175301239) has the molecular formula C27H50O11 and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid
PubChem CID175301239
Molecular FormulaC27H50O11
Molecular Weight550.69 g/mol
Exact Mass550.34
IUPAC Name2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid
SMILESCC(=O)OC(C(=O)O)C(OCC(O)CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C9H14O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(11)18-7(9(15)16)6(8(13)14)17-3-5(12)2-10/h2-17H2,1H3,(H,19,20);5-7,10,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyMETDWAZOHVHMFG-UHFFFAOYSA-N
XLogP4.16
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
CID 160641402
acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 170849505
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid?
The IUPAC name of 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid (CID 175301239) is 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid?
The canonical SMILES for 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid is CC(=O)OC(C(=O)O)C(OCC(O)CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid?
The InChIKey is METDWAZOHVHMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H14O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(11)18-7(9(15)16)6(8(13)14)17-3-5(12)2-10/h2-17H2,1H3,(H,19,20);5-7,10,12H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid?
2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid has a molecular weight of 550.69 g/mol, XLogP of 4.16, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid is sourced from PubChem (CID 175301239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).