[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate

C18H26O11 — CID 166042043

IUPAC[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)COCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H26O11/c1-11(19)4-16(23)27-8-14(22)7-26-9-15(29-18(25)6-13(3)21)10-28-17(24)5-12(2)20/h14-15,22H,4-10H2,1-3H3
InChIKeyUDLSQYLMHXKQLB-UHFFFAOYSA-N
MW418.40 g/mol
LogP-0.70
Rot. Bonds15

About [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate

[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate (PubChem CID 166042043) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
PubChem CID166042043
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)COCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H26O11/c1-11(19)4-16(23)27-8-14(22)7-26-9-15(29-18(25)6-13(3)21)10-28-17(24)5-12(2)20/h14-15,22H,4-10H2,1-3H3
InChIKeyUDLSQYLMHXKQLB-UHFFFAOYSA-N
XLogP-0.70
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 89340517
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[(2R,3R,4R,5R)-5-hydroxy-6-oxo-2,3,4-tris(3-oxobutanoyloxy)hexyl] 3-oxobutanoate
CID 87546078
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] 4-oxopentanoate
CID 87103287
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate?
The IUPAC name of [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate (CID 166042043) is [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate.
What is the SMILES notation for [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate?
The canonical SMILES for [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(O)COCC(COC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate?
The InChIKey is UDLSQYLMHXKQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O11/c1-11(19)4-16(23)27-8-14(22)7-26-9-15(29-18(25)6-13(3)21)10-28-17(24)5-12(2)20/h14-15,22H,4-10H2,1-3H3.
What are the key properties of [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate?
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate has a molecular weight of 418.40 g/mol, XLogP of -0.70, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate is sourced from PubChem (CID 166042043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).