2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate

C39H68O16 — CID 126496971

IUPAC2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate
SMILESCC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OCC(C)(C)COC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)CCC(=O)OCC(C)O
InChIInChI=1S/C39H68O16/c1-25(40)19-48-31(44)17-15-29(42)36(7,8)54-27(3)21-50-33(46)38(11,12)52-23-35(5,6)24-53-39(13,14)34(47)51-22-28(4)55-37(9,10)30(43)16-18-32(45)49-20-26(2)41/h25-28,40-41H,15-24H2,1-14H3
InChIKeyADALXDLFMKXNKP-UHFFFAOYSA-N
MW792.96 g/mol
LogP3.60
Rot. Bonds28

About 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate

2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate (PubChem CID 126496971) has the molecular formula C39H68O16 and a molecular weight of 792.96 g/mol. Its IUPAC name is 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate
PubChem CID126496971
Molecular FormulaC39H68O16
Molecular Weight792.96 g/mol
Exact Mass792.45
IUPAC Name2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate
SMILESCC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OCC(C)(C)COC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)CCC(=O)OCC(C)O
InChIInChI=1S/C39H68O16/c1-25(40)19-48-31(44)17-15-29(42)36(7,8)54-27(3)21-50-33(46)38(11,12)52-23-35(5,6)24-53-39(13,14)34(47)51-22-28(4)55-37(9,10)30(43)16-18-32(45)49-20-26(2)41/h25-28,40-41H,15-24H2,1-14H3
InChIKeyADALXDLFMKXNKP-UHFFFAOYSA-N
XLogP3.60
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate with MolForge

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Related Compounds

2-hydroxypropyl 5-methyl-5-[1-(2-methylpropanoyloxy)propan-2-yloxy]-4-oxohexanoate
CID 123960034
2-propan-2-yloxypropyl 2-methyl-2-[2,2,4-trimethyl-4-[[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxymethyl]hexoxy]propanoate
CID 123523384
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
CID 123549682
2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate
CID 146334747
[2-methyl-1-(2-methylpropoxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 153381894
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate
CID 140611256
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
2-hydroxypropyl 4-methylhexanoate
CID 21247511

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate?
The IUPAC name of 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate (CID 126496971) is 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate.
What is the SMILES notation for 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate?
The canonical SMILES for 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate is CC(O)COC(=O)CCC(=O)C(C)(C)OC(C)COC(=O)C(C)(C)OCC(C)(C)COC(C)(C)C(=O)OCC(C)OC(C)(C)C(=O)CCC(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate?
The InChIKey is ADALXDLFMKXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O16/c1-25(40)19-48-31(44)17-15-29(42)36(7,8)54-27(3)21-50-33(46)38(11,12)52-23-35(5,6)24-53-39(13,14)34(47)51-22-28(4)55-37(9,10)30(43)16-18-32(45)49-20-26(2)41/h25-28,40-41H,15-24H2,1-14H3.
What are the key properties of 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate?
2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate has a molecular weight of 792.96 g/mol, XLogP of 3.60, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-[1-[2-[3-[1-[2-[6-(2-hydroxypropoxy)-2-methyl-3,6-dioxohexan-2-yl]oxypropoxy]-2-methyl-1-oxopropan-2-yl]oxy-2,2-dimethylpropoxy]-2-methylpropanoyl]oxypropan-2-yloxy]-5-methyl-4-oxohexanoate is sourced from PubChem (CID 126496971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).