5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid

C28H44O14 — CID 129073634

IUPAC5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)OC(=O)CC(C)(C)CC(=O)O.CC(C)(CCC(=O)O)C(=O)OC(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/2C14H22O7/c1-13(2,5-9(15)16)7-11(19)21-12(20)8-14(3,4)6-10(17)18;1-13(2,7-5-9(15)16)11(19)21-12(20)14(3,4)8-6-10(17)18/h2*5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyMGMBQXOWMDOOOB-UHFFFAOYSA-N
MW604.65 g/mol
LogP3.68
Rot. Bonds16

About 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid

5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 129073634) has the molecular formula C28H44O14 and a molecular weight of 604.65 g/mol. Its IUPAC name is 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid
PubChem CID129073634
Molecular FormulaC28H44O14
Molecular Weight604.65 g/mol
Exact Mass604.27
IUPAC Name5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)OC(=O)CC(C)(C)CC(=O)O.CC(C)(CCC(=O)O)C(=O)OC(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/2C14H22O7/c1-13(2,5-9(15)16)7-11(19)21-12(20)8-14(3,4)6-10(17)18;1-13(2,7-5-9(15)16)11(19)21-12(20)14(3,4)8-6-10(17)18/h2*5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyMGMBQXOWMDOOOB-UHFFFAOYSA-N
XLogP3.68
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
CID 158251167
4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
CID 155075210
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4,4,5-trimethylhex-5-enoic acid
CID 86130262
4,4-dimethylhexanoic acid
CID 12563914
3,3-dimethyl-5-methylideneheptanoic acid
CID 81004122
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
4,4,6,6-tetramethyl-8-oxodecanoic acid
CID 89192992

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid (CID 129073634) is 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)OC(=O)CC(C)(C)CC(=O)O.CC(C)(CCC(=O)O)C(=O)OC(=O)C(C)(C)CCC(=O)O.
What is the InChIKey of 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is MGMBQXOWMDOOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O7/c1-13(2,5-9(15)16)7-11(19)21-12(20)8-14(3,4)6-10(17)18;1-13(2,7-5-9(15)16)11(19)21-12(20)14(3,4)8-6-10(17)18/h2*5-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid?
5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 604.65 g/mol, XLogP of 3.68, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 129073634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).