5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate

C34H54O14 — CID 158739668

IUPAC5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate
SMILESCC(C)(C)C(=O)CCC(=O)OCCCOC(=O)CCCC(=O)OCCOC(=O)CCCC(=O)OCCCOC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C34H54O14/c1-33(2,3)25(35)15-17-31(41)45-21-9-19-43-27(37)11-7-13-29(39)47-23-24-48-30(40)14-8-12-28(38)44-20-10-22-46-32(42)18-16-26(36)34(4,5)6/h7-24H2,1-6H3
InChIKeyVSCHRUNIQRWUII-UHFFFAOYSA-N
MW686.79 g/mol
LogP4.16
Rot. Bonds25

About 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate

5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate (PubChem CID 158739668) has the molecular formula C34H54O14 and a molecular weight of 686.79 g/mol. Its IUPAC name is 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate.

Molecular Properties

Compound Name5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate
PubChem CID158739668
Molecular FormulaC34H54O14
Molecular Weight686.79 g/mol
Exact Mass686.35
IUPAC Name5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate
SMILESCC(C)(C)C(=O)CCC(=O)OCCCOC(=O)CCCC(=O)OCCOC(=O)CCCC(=O)OCCCOC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C34H54O14/c1-33(2,3)25(35)15-17-31(41)45-21-9-19-43-27(37)11-7-13-29(39)47-23-24-48-30(40)14-8-12-28(38)44-20-10-22-46-32(42)18-16-26(36)34(4,5)6/h7-24H2,1-6H3
InChIKeyVSCHRUNIQRWUII-UHFFFAOYSA-N
XLogP4.16
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate with MolForge

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Related Compounds

ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
bis(3-ethoxypropyl) butanedioate
CID 101278689
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
bis(4-bromobutyl) butanedioate
CID 90257094
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate?
The IUPAC name of 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate (CID 158739668) is 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate.
What is the SMILES notation for 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate?
The canonical SMILES for 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate is CC(C)(C)C(=O)CCC(=O)OCCCOC(=O)CCCC(=O)OCCOC(=O)CCCC(=O)OCCCOC(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate?
The InChIKey is VSCHRUNIQRWUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O14/c1-33(2,3)25(35)15-17-31(41)45-21-9-19-43-27(37)11-7-13-29(39)47-23-24-48-30(40)14-8-12-28(38)44-20-10-22-46-32(42)18-16-26(36)34(4,5)6/h7-24H2,1-6H3.
What are the key properties of 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate?
5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate has a molecular weight of 686.79 g/mol, XLogP of 4.16, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate is sourced from PubChem (CID 158739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).