2-methylidenebutanedioate

C5H4O4-2 — CID 5459996

IUPAC2-methylidenebutanedioate
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)/p-2
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-L
MW128.08 g/mol
LogP-2.57
Rot. Bonds3

About 2-methylidenebutanedioate

2-methylidenebutanedioate (PubChem CID 5459996) has the molecular formula C5H4O4-2 and a molecular weight of 128.08 g/mol. Its IUPAC name is 2-methylidenebutanedioate.

Molecular Properties

Compound Name2-methylidenebutanedioate
PubChem CID5459996
Molecular FormulaC5H4O4-2
Molecular Weight128.08 g/mol
Exact Mass128.01
IUPAC Name2-methylidenebutanedioate
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)/p-2
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-L
XLogP-2.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.08
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioate?
The IUPAC name of 2-methylidenebutanedioate (CID 5459996) is 2-methylidenebutanedioate.
What is the SMILES notation for 2-methylidenebutanedioate?
The canonical SMILES for 2-methylidenebutanedioate is C=C(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-methylidenebutanedioate?
The InChIKey is LVHBHZANLOWSRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2.
What are the key properties of 2-methylidenebutanedioate?
2-methylidenebutanedioate has a molecular weight of 128.08 g/mol, XLogP of -2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioate is sourced from PubChem (CID 5459996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).