2-tert-butyl-2-(methoxymethyl)propanedioic acid

C9H16O5 — CID 56990519

IUPAC2-tert-butyl-2-(methoxymethyl)propanedioic acid
SMILESCOCC(C(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O5/c1-8(2,3)9(5-14-4,6(10)11)7(12)13/h5H2,1-4H3,(H,10,11)(H,12,13)
InChIKeyCWSVCTUJCAEBJE-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.83
Rot. Bonds4

About 2-tert-butyl-2-(methoxymethyl)propanedioic acid

2-tert-butyl-2-(methoxymethyl)propanedioic acid (PubChem CID 56990519) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-tert-butyl-2-(methoxymethyl)propanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(methoxymethyl)propanedioic acid
PubChem CID56990519
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-tert-butyl-2-(methoxymethyl)propanedioic acid
SMILESCOCC(C(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O5/c1-8(2,3)9(5-14-4,6(10)11)7(12)13/h5H2,1-4H3,(H,10,11)(H,12,13)
InChIKeyCWSVCTUJCAEBJE-UHFFFAOYSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(methoxymethyl)propanedioic acid?
The IUPAC name of 2-tert-butyl-2-(methoxymethyl)propanedioic acid (CID 56990519) is 2-tert-butyl-2-(methoxymethyl)propanedioic acid.
What is the SMILES notation for 2-tert-butyl-2-(methoxymethyl)propanedioic acid?
The canonical SMILES for 2-tert-butyl-2-(methoxymethyl)propanedioic acid is COCC(C(=O)O)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-(methoxymethyl)propanedioic acid?
The InChIKey is CWSVCTUJCAEBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-8(2,3)9(5-14-4,6(10)11)7(12)13/h5H2,1-4H3,(H,10,11)(H,12,13).
What are the key properties of 2-tert-butyl-2-(methoxymethyl)propanedioic acid?
2-tert-butyl-2-(methoxymethyl)propanedioic acid has a molecular weight of 204.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(methoxymethyl)propanedioic acid is sourced from PubChem (CID 56990519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).