4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid

C31H52O17 — CID 91388656

IUPAC4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COOCC1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCCCCOOCCCC(=O)O
InChIInChI=1S/C17H26O11.C14H26O6/c1-4-17(2,3)16(25)26-5-8(18)6-27-28-7-9-10(13(19)20)12(15(23)24)11(9)14(21)22;1-4-14(2,3)13(17)18-9-5-6-10-19-20-11-7-8-12(15)16/h8-12,18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);4-11H2,1-3H3,(H,15,16)
InChIKeyJJRGNBLRSYNZKL-UHFFFAOYSA-N
MW696.74 g/mol
LogP2.57
Rot. Bonds24

About 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid

4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid (PubChem CID 91388656) has the molecular formula C31H52O17 and a molecular weight of 696.74 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid
PubChem CID91388656
Molecular FormulaC31H52O17
Molecular Weight696.74 g/mol
Exact Mass696.32
IUPAC Name4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COOCC1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCCCCOOCCCC(=O)O
InChIInChI=1S/C17H26O11.C14H26O6/c1-4-17(2,3)16(25)26-5-8(18)6-27-28-7-9-10(13(19)20)12(15(23)24)11(9)14(21)22;1-4-14(2,3)13(17)18-9-5-6-10-19-20-11-7-8-12(15)16/h8-12,18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);4-11H2,1-3H3,(H,15,16)
InChIKeyJJRGNBLRSYNZKL-UHFFFAOYSA-N
XLogP2.57
TPSA258.95 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
pentyl 2,2-dimethylbutanoate
CID 59940538
tridecyl 2,2-dimethylbutanoate
CID 59651442
[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid
CID 58756265

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid (CID 91388656) is 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid is CCC(C)(C)C(=O)OCC(O)COOCC1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCCCCOOCCCC(=O)O.
What is the InChIKey of 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid?
The InChIKey is JJRGNBLRSYNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O11.C14H26O6/c1-4-17(2,3)16(25)26-5-8(18)6-27-28-7-9-10(13(19)20)12(15(23)24)11(9)14(21)22;1-4-14(2,3)13(17)18-9-5-6-10-19-20-11-7-8-12(15)16/h8-12,18H,4-7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);4-11H2,1-3H3,(H,15,16).
What are the key properties of 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid?
4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid has a molecular weight of 696.74 g/mol, XLogP of 2.57, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylbutanoyloxy)butylperoxy]butanoic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]peroxymethyl]cyclobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91388656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).