2-methylidenebutanedioic acid

C5H6O4 — CID 811

IUPAC2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-N
MW130.10 g/mol
LogP0.10
Rot. Bonds3

About 2-methylidenebutanedioic acid

2-methylidenebutanedioic acid (PubChem CID 811) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-methylidenebutanedioic acid
PubChem CID811
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-Aconitic acid
CID 444212
cis-Aconitic acid
CID 643757
Aconitic Acid
CID 309
2-Methylidenebutanedioic acid--prop-2-enoic acid (1/1)
CID 161509
4-Methyl hydrogen 2-methylenesuccinate
CID 81791
4-Hydroxy-2-methylidenebutanoic acid
CID 169580
beta-Monoethyl itaconate
CID 533740
Methylenesuccinate(2-)
CID 5459996
CID 118343040
CID 118343040
Methylitaconate
CID 439700
2,3-Methylenesuccinic acid
CID 284624
Butanedioic acid, 2-methylene-, sodium salt (1:2)
CID 79326

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid?
The IUPAC name of 2-methylidenebutanedioic acid (CID 811) is 2-methylidenebutanedioic acid.
What is the SMILES notation for 2-methylidenebutanedioic acid?
The canonical SMILES for 2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methylidenebutanedioic acid?
The InChIKey is LVHBHZANLOWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-methylidenebutanedioic acid?
2-methylidenebutanedioic acid has a molecular weight of 130.10 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid is sourced from PubChem (CID 811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).