2-(dimethoxymethyl)butanedioic acid

C7H12O6 — CID 139917524

IUPAC2-(dimethoxymethyl)butanedioic acid
SMILESCOC(OC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O6/c1-12-7(13-2)4(6(10)11)3-5(8)9/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyFIAOGAOCZWXEPZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.22
Rot. Bonds6

About 2-(dimethoxymethyl)butanedioic acid

2-(dimethoxymethyl)butanedioic acid (PubChem CID 139917524) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(dimethoxymethyl)butanedioic acid.

Molecular Properties

Compound Name2-(dimethoxymethyl)butanedioic acid
PubChem CID139917524
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2-(dimethoxymethyl)butanedioic acid
SMILESCOC(OC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O6/c1-12-7(13-2)4(6(10)11)3-5(8)9/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyFIAOGAOCZWXEPZ-UHFFFAOYSA-N
XLogP-0.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577
2-(1-trimethoxysilylpropyl)butanedioic acid
CID 140710851
(3S)-3-methoxybutanoic acid
CID 51374275
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
1-(carboxymethoxy)propane-1,2,3-tricarboxylic acid
CID 149436888
2-[hydroxy(methoxy)phosphoryl]butanedioic acid
CID 19418286

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)butanedioic acid?
The IUPAC name of 2-(dimethoxymethyl)butanedioic acid (CID 139917524) is 2-(dimethoxymethyl)butanedioic acid.
What is the SMILES notation for 2-(dimethoxymethyl)butanedioic acid?
The canonical SMILES for 2-(dimethoxymethyl)butanedioic acid is COC(OC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(dimethoxymethyl)butanedioic acid?
The InChIKey is FIAOGAOCZWXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-12-7(13-2)4(6(10)11)3-5(8)9/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(dimethoxymethyl)butanedioic acid?
2-(dimethoxymethyl)butanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)butanedioic acid is sourced from PubChem (CID 139917524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).