[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate

C40H58O18 — CID 102336470

IUPAC[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
SMILESC=CCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O)COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O
InChIInChI=1S/C40H58O18/c1-9-10-11-20-52-35(49)40(8,25-57-36(50)38(6,21-53-31(45)16-12-27(2)41)22-54-32(46)17-13-28(3)42)26-58-37(51)39(7,23-55-33(47)18-14-29(4)43)24-56-34(48)19-15-30(5)44/h9H,1,10-26H2,2-8H3
InChIKeyAFHIELOABPUZMZ-UHFFFAOYSA-N
MW826.89 g/mol
LogP3.25
Rot. Bonds31

About [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate

[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate (PubChem CID 102336470) has the molecular formula C40H58O18 and a molecular weight of 826.89 g/mol. Its IUPAC name is [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate.

Molecular Properties

Compound Name[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
PubChem CID102336470
Molecular FormulaC40H58O18
Molecular Weight826.89 g/mol
Exact Mass826.36
IUPAC Name[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
SMILESC=CCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O)COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O
InChIInChI=1S/C40H58O18/c1-9-10-11-20-52-35(49)40(8,25-57-36(50)38(6,21-53-31(45)16-12-27(2)41)22-54-32(46)17-13-28(3)42)26-58-37(51)39(7,23-55-33(47)18-14-29(4)43)24-56-34(48)19-15-30(5)44/h9H,1,10-26H2,2-8H3
InChIKeyAFHIELOABPUZMZ-UHFFFAOYSA-N
XLogP3.25
TPSA252.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.89
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
CID 102336469

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The IUPAC name of [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate (CID 102336470) is [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate.
What is the SMILES notation for [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The canonical SMILES for [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate is C=CCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O)COC(=O)C(C)(COC(=O)CCC(C)=O)COC(=O)CCC(C)=O.
What is the InChIKey of [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
The InChIKey is AFHIELOABPUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O18/c1-9-10-11-20-52-35(49)40(8,25-57-36(50)38(6,21-53-31(45)16-12-27(2)41)22-54-32(46)17-13-28(3)42)26-58-37(51)39(7,23-55-33(47)18-14-29(4)43)24-56-34(48)19-15-30(5)44/h9H,1,10-26H2,2-8H3.
What are the key properties of [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate?
[2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate has a molecular weight of 826.89 g/mol, XLogP of 3.25, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoyl]oxymethyl]-3-oxo-3-pent-4-enoxypropyl] 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate is sourced from PubChem (CID 102336470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).