4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne

C73H28O6 — CID 90973916

IUPAC4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)C(=O)OCC(C)(C)COC(=O)CCC(=O)O
InChIInChI=1S/C60H6.C13H22O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-9(2)12(17)19-8-13(3,4)7-18-11(16)6-5-10(14)15/h1-2H3;9H,5-8H2,1-4H3,(H,14,15)
InChIKeyMJUCSLYSONTNDT-UHFFFAOYSA-N
MW1001.02 g/mol
LogP2.74
Rot. Bonds8

About 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne

4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne (PubChem CID 90973916) has the molecular formula C73H28O6 and a molecular weight of 1001.02 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
PubChem CID90973916
Molecular FormulaC73H28O6
Molecular Weight1001.02 g/mol
Exact Mass1000.19
IUPAC Name4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)C(=O)OCC(C)(C)COC(=O)CCC(=O)O
InChIInChI=1S/C60H6.C13H22O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-9(2)12(17)19-8-13(3,4)7-18-11(16)6-5-10(14)15/h1-2H3;9H,5-8H2,1-4H3,(H,14,15)
InChIKeyMJUCSLYSONTNDT-UHFFFAOYSA-N
XLogP2.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001001.02
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne with MolForge

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Related Compounds

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CID 156630139
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
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6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)
CID 175108685
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne?
The IUPAC name of 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne (CID 90973916) is 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne.
What is the SMILES notation for 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne?
The canonical SMILES for 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)C(=O)OCC(C)(C)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne?
The InChIKey is MJUCSLYSONTNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H6.C13H22O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-9(2)12(17)19-8-13(3,4)7-18-11(16)6-5-10(14)15/h1-2H3;9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne?
4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne has a molecular weight of 1001.02 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-(2-methylpropanoyloxy)propoxy]-4-oxobutanoic acid;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne is sourced from PubChem (CID 90973916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).