2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate

C29H52O12 — CID 161246882

IUPAC2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate
SMILESCC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C8H10O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14/h20,22-23H,2-19H2,1H3;15-16H,1-2H3,(H,11,12)(H,13,14)
InChIKeyVATFWUGVJODPTD-UHFFFAOYSA-N
MW592.72 g/mol
LogP2.94
Rot. Bonds24

About 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate

2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate (PubChem CID 161246882) has the molecular formula C29H52O12 and a molecular weight of 592.72 g/mol. Its IUPAC name is 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate.

Molecular Properties

Compound Name2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate
PubChem CID161246882
Molecular FormulaC29H52O12
Molecular Weight592.72 g/mol
Exact Mass592.35
IUPAC Name2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate
SMILESCC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H42O4.C8H10O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14/h20,22-23H,2-19H2,1H3;15-16H,1-2H3,(H,11,12)(H,13,14)
InChIKeyVATFWUGVJODPTD-UHFFFAOYSA-N
XLogP2.94
TPSA215.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 52.94
H-Bond Donors ≤ 56
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

[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
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
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate?
The IUPAC name of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate (CID 161246882) is 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate.
What is the SMILES notation for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate?
The canonical SMILES for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate is CC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate?
The InChIKey is VATFWUGVJODPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C8H10O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14/h20,22-23H,2-19H2,1H3;15-16H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate?
2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate has a molecular weight of 592.72 g/mol, XLogP of 2.94, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate is sourced from PubChem (CID 161246882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).