2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid

C13H20O8 — CID 134244185

IUPAC2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid
SMILESCC(C)(C)C(C)(C)C(=O)OC(C(=O)O)C(OC=O)C(=O)O
InChIInChI=1S/C13H20O8/c1-12(2,3)13(4,5)11(19)21-8(10(17)18)7(9(15)16)20-6-14/h6-8H,1-5H3,(H,15,16)(H,17,18)
InChIKeyOOSZIGANZMRCQB-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.68
Rot. Bonds7

About 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid

2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid (PubChem CID 134244185) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid.

Molecular Properties

Compound Name2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid
PubChem CID134244185
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid
SMILESCC(C)(C)C(C)(C)C(=O)OC(C(=O)O)C(OC=O)C(=O)O
InChIInChI=1S/C13H20O8/c1-12(2,3)13(4,5)11(19)21-8(10(17)18)7(9(15)16)20-6-14/h6-8H,1-5H3,(H,15,16)(H,17,18)
InChIKeyOOSZIGANZMRCQB-UHFFFAOYSA-N
XLogP0.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid?
The IUPAC name of 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid (CID 134244185) is 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid.
What is the SMILES notation for 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid?
The canonical SMILES for 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid is CC(C)(C)C(C)(C)C(=O)OC(C(=O)O)C(OC=O)C(=O)O.
What is the InChIKey of 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid?
The InChIKey is OOSZIGANZMRCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-12(2,3)13(4,5)11(19)21-8(10(17)18)7(9(15)16)20-6-14/h6-8H,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid?
2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxy-3-(2,2,3,3-tetramethylbutanoyloxy)butanedioic acid is sourced from PubChem (CID 134244185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).