3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate

C48H84O16 — CID 160798732

IUPAC3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate
SMILESCCC(CC)COC(=O)CC(=O)OCC(C)(C)COC(=O)CC(=O)OCC(CC)CC.CCC(CC)COC(=O)CC(=O)OCC(CC)(CC)COC(=O)CC(=O)OCC(CC)CC
InChIInChI=1S/C25H44O8.C23H40O8/c1-7-19(8-2)15-30-21(26)13-23(28)32-17-25(11-5,12-6)18-33-24(29)14-22(27)31-16-20(9-3)10-4;1-7-17(8-2)13-28-19(24)11-21(26)30-15-23(5,6)16-31-22(27)12-20(25)29-14-18(9-3)10-4/h19-20H,7-18H2,1-6H3;17-18H,7-16H2,1-6H3
InChIKeySCTZNVDSEZHUFV-UHFFFAOYSA-N
MW917.18 g/mol
LogP8.46
Rot. Bonds34

About 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate

3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate (PubChem CID 160798732) has the molecular formula C48H84O16 and a molecular weight of 917.18 g/mol. Its IUPAC name is 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate.

Molecular Properties

Compound Name3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate
PubChem CID160798732
Molecular FormulaC48H84O16
Molecular Weight917.18 g/mol
Exact Mass916.58
IUPAC Name3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate
SMILESCCC(CC)COC(=O)CC(=O)OCC(C)(C)COC(=O)CC(=O)OCC(CC)CC.CCC(CC)COC(=O)CC(=O)OCC(CC)(CC)COC(=O)CC(=O)OCC(CC)CC
InChIInChI=1S/C25H44O8.C23H40O8/c1-7-19(8-2)15-30-21(26)13-23(28)32-17-25(11-5,12-6)18-33-24(29)14-22(27)31-16-20(9-3)10-4;1-7-17(8-2)13-28-19(24)11-21(26)30-15-23(5,6)16-31-22(27)12-20(25)29-14-18(9-3)10-4/h19-20H,7-18H2,1-6H3;17-18H,7-16H2,1-6H3
InChIKeySCTZNVDSEZHUFV-UHFFFAOYSA-N
XLogP8.46
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.18
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate with MolForge

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Related Compounds

2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
CID 158696006
bis(2-ethylbutyl) butanedioate
CID 87567542
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3-oxobutanoate;2-[2-(3-oxobutanoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;1-[2-(3-oxobutanoyloxy)propoxy]propan-2-yl 3-oxobutanoate
CID 158242183
bis(2-hydroxybutyl) propanedioate
CID 90337144
bis(2-ethylbutyl) (2S)-2-aminobutanedioate
CID 139467200
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 6373092
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate?
The IUPAC name of 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate (CID 160798732) is 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate.
What is the SMILES notation for 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate?
The canonical SMILES for 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate is CCC(CC)COC(=O)CC(=O)OCC(C)(C)COC(=O)CC(=O)OCC(CC)CC.CCC(CC)COC(=O)CC(=O)OCC(CC)(CC)COC(=O)CC(=O)OCC(CC)CC.
What is the InChIKey of 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate?
The InChIKey is SCTZNVDSEZHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8.C23H40O8/c1-7-19(8-2)15-30-21(26)13-23(28)32-17-25(11-5,12-6)18-33-24(29)14-22(27)31-16-20(9-3)10-4;1-7-17(8-2)13-28-19(24)11-21(26)30-15-23(5,6)16-31-22(27)12-20(25)29-14-18(9-3)10-4/h19-20H,7-18H2,1-6H3;17-18H,7-16H2,1-6H3.
What are the key properties of 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate?
3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate has a molecular weight of 917.18 g/mol, XLogP of 8.46, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate is sourced from PubChem (CID 160798732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).