[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate

C38H54O21 — CID 176786561

IUPAC[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
SMILESCC(=O)CC(=O)OC(C)CC(=O)OCC(COCC(COC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C38H54O21/c1-21(39)9-33(45)54-25(5)13-31(43)52-19-29(58-37(49)15-27(7)56-35(47)11-23(3)41)17-51-18-30(59-38(50)16-28(8)57-36(48)12-24(4)42)20-53-32(44)14-26(6)55-34(46)10-22(2)40/h25-30H,9-20H2,1-8H3
InChIKeyKQMBSJRADMQIAJ-UHFFFAOYSA-N
MW846.83 g/mol
LogP1.12
Rot. Bonds30

About [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate

[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate (PubChem CID 176786561) has the molecular formula C38H54O21 and a molecular weight of 846.83 g/mol. Its IUPAC name is [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Name[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
PubChem CID176786561
Molecular FormulaC38H54O21
Molecular Weight846.83 g/mol
Exact Mass846.32
IUPAC Name[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
SMILESCC(=O)CC(=O)OC(C)CC(=O)OCC(COCC(COC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C38H54O21/c1-21(39)9-33(45)54-25(5)13-31(43)52-19-29(58-37(49)15-27(7)56-35(47)11-23(3)41)17-51-18-30(59-38(50)16-28(8)57-36(48)12-24(4)42)20-53-32(44)14-26(6)55-34(46)10-22(2)40/h25-30H,9-20H2,1-8H3
InChIKeyKQMBSJRADMQIAJ-UHFFFAOYSA-N
XLogP1.12
TPSA287.91 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.83
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate with MolForge

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Related Compounds

1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 89340517
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
CID 158845885
CID 158845885
CID 159592967
CID 159592967
1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate
CID 166948784
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate?
The IUPAC name of [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate (CID 176786561) is [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate.
What is the SMILES notation for [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate?
The canonical SMILES for [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate is CC(=O)CC(=O)OC(C)CC(=O)OCC(COCC(COC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O)OC(=O)CC(C)OC(=O)CC(C)=O.
What is the InChIKey of [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate?
The InChIKey is KQMBSJRADMQIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O21/c1-21(39)9-33(45)54-25(5)13-31(43)52-19-29(58-37(49)15-27(7)56-35(47)11-23(3)41)17-51-18-30(59-38(50)16-28(8)57-36(48)12-24(4)42)20-53-32(44)14-26(6)55-34(46)10-22(2)40/h25-30H,9-20H2,1-8H3.
What are the key properties of [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate?
[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate has a molecular weight of 846.83 g/mol, XLogP of 1.12, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate is sourced from PubChem (CID 176786561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).