dicarboxy 2-methylidenebutanedioate

C7H6O8 — CID 88642276

IUPACdicarboxy 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C7H6O8/c1-3(5(9)15-7(12)13)2-4(8)14-6(10)11/h1-2H2,(H,10,11)(H,12,13)
InChIKeyWBYYACNHHLWUSR-UHFFFAOYSA-N
MW218.12 g/mol
LogP0.38
Rot. Bonds3

About dicarboxy 2-methylidenebutanedioate

dicarboxy 2-methylidenebutanedioate (PubChem CID 88642276) has the molecular formula C7H6O8 and a molecular weight of 218.12 g/mol. Its IUPAC name is dicarboxy 2-methylidenebutanedioate.

Molecular Properties

Compound Namedicarboxy 2-methylidenebutanedioate
PubChem CID88642276
Molecular FormulaC7H6O8
Molecular Weight218.12 g/mol
Exact Mass218.01
IUPAC Namedicarboxy 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C7H6O8/c1-3(5(9)15-7(12)13)2-4(8)14-6(10)11/h1-2H2,(H,10,11)(H,12,13)
InChIKeyWBYYACNHHLWUSR-UHFFFAOYSA-N
XLogP0.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dicarboxy 2-methylidenebutanediperoxoate
CID 88642273
carboxy 2-methylidenehexanoate
CID 170167153
2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid
CID 175511165
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate
CID 173322908
dicalcium;dicarboxy oxalate;hydride
CID 173334486
3-methoxycarbonylbut-3-enoic acid
CID 4613903
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625

Frequently Asked Questions

What is the IUPAC name of dicarboxy 2-methylidenebutanedioate?
The IUPAC name of dicarboxy 2-methylidenebutanedioate (CID 88642276) is dicarboxy 2-methylidenebutanedioate.
What is the SMILES notation for dicarboxy 2-methylidenebutanedioate?
The canonical SMILES for dicarboxy 2-methylidenebutanedioate is C=C(CC(=O)OC(=O)O)C(=O)OC(=O)O.
What is the InChIKey of dicarboxy 2-methylidenebutanedioate?
The InChIKey is WBYYACNHHLWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O8/c1-3(5(9)15-7(12)13)2-4(8)14-6(10)11/h1-2H2,(H,10,11)(H,12,13).
What are the key properties of dicarboxy 2-methylidenebutanedioate?
dicarboxy 2-methylidenebutanedioate has a molecular weight of 218.12 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy 2-methylidenebutanedioate is sourced from PubChem (CID 88642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).