2,3-bis(methoxymethyl)but-2-enedioic acid

C8H12O6 — CID 154153202

IUPAC2,3-bis(methoxymethyl)but-2-enedioic acid
SMILESCOCC(C(=O)O)=C(COC)C(=O)O
InChIInChI=1S/C8H12O6/c1-13-3-5(7(9)10)6(4-14-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyJSYCGFKKCNISHX-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.25
Rot. Bonds6

About 2,3-bis(methoxymethyl)but-2-enedioic acid

2,3-bis(methoxymethyl)but-2-enedioic acid (PubChem CID 154153202) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2,3-bis(methoxymethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(methoxymethyl)but-2-enedioic acid
PubChem CID154153202
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2,3-bis(methoxymethyl)but-2-enedioic acid
SMILESCOCC(C(=O)O)=C(COC)C(=O)O
InChIInChI=1S/C8H12O6/c1-13-3-5(7(9)10)6(4-14-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyJSYCGFKKCNISHX-UHFFFAOYSA-N
XLogP-0.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2,3-bis(methoxymethyl)-4-oxobut-2-enoic acid
CID 54350286
2-methoxyacetic acid;oxalic acid
CID 162328994
2-methoxyacetic acid;titanium
CID 174298740
2-methoxyacetic acid;silver
CID 158784523
2-chloroacetic acid;2-methoxyacetic acid
CID 162031776
2-methoxyacetic acid;oxaldehydic acid
CID 159112040
5-methoxy-4-oxopentanoic acid
CID 66337896
barium(2+);bis(2-methoxyacetate)
CID 88657250
methanol;2-methoxyacetic acid;2-methoxyacetyl fluoride
CID 91331782
trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 90129042
1-fluoro-3-methoxypropan-2-one
CID 163646896
methoxyethane;1-methoxypropan-2-one
CID 159894285

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methoxymethyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(methoxymethyl)but-2-enedioic acid (CID 154153202) is 2,3-bis(methoxymethyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(methoxymethyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(methoxymethyl)but-2-enedioic acid is COCC(C(=O)O)=C(COC)C(=O)O.
What is the InChIKey of 2,3-bis(methoxymethyl)but-2-enedioic acid?
The InChIKey is JSYCGFKKCNISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-13-3-5(7(9)10)6(4-14-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,3-bis(methoxymethyl)but-2-enedioic acid?
2,3-bis(methoxymethyl)but-2-enedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methoxymethyl)but-2-enedioic acid is sourced from PubChem (CID 154153202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).