2-methylidenebutanedioate phosphate

C5H4O8P-5 — CID 19373893

IUPAC2-methylidenebutanedioate phosphate
SMILESC=C(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C5H6O4.H3O4P/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4)/p-5
InChIKeyXLLSSWXDJWPSSW-UHFFFAOYSA-I
MW223.05 g/mol
LogP-5.39
Rot. Bonds3

About 2-methylidenebutanedioate phosphate

2-methylidenebutanedioate phosphate (PubChem CID 19373893) has the molecular formula C5H4O8P-5 and a molecular weight of 223.05 g/mol. Its IUPAC name is 2-methylidenebutanedioate phosphate.

Molecular Properties

Compound Name2-methylidenebutanedioate phosphate
PubChem CID19373893
Molecular FormulaC5H4O8P-5
Molecular Weight223.05 g/mol
Exact Mass222.97
IUPAC Name2-methylidenebutanedioate phosphate
SMILESC=C(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C5H6O4.H3O4P/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4)/p-5
InChIKeyXLLSSWXDJWPSSW-UHFFFAOYSA-I
XLogP-5.39
TPSA166.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 5-5.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
diazanium;2-methylidenebutanedioate;hydrate
CID 141442888
pentapotassium;carbonate;phosphate
CID 173178340
disodium;2-methylidenebutanedioate;methyl prop-2-enoate
CID 172852156
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)
CID 88714703
potassium 2-methylidenebutanoate
CID 87611079
2-(fluoromethyl)prop-2-enoate
CID 18790386
hydroxymethylphosphanium;acetate;phosphate
CID 163479536
hydron;propanedioate
CID 23511544
bis(praseodymium(3+));tris(propanedioate)
CID 159601608
magnesium;carbonate;phosphate
CID 19104532

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioate phosphate?
The IUPAC name of 2-methylidenebutanedioate phosphate (CID 19373893) is 2-methylidenebutanedioate phosphate.
What is the SMILES notation for 2-methylidenebutanedioate phosphate?
The canonical SMILES for 2-methylidenebutanedioate phosphate is C=C(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-].
What is the InChIKey of 2-methylidenebutanedioate phosphate?
The InChIKey is XLLSSWXDJWPSSW-UHFFFAOYSA-I. The full InChI is InChI=1S/C5H6O4.H3O4P/c1-3(5(8)9)2-4(6)7;1-5(2,3)4/h1-2H2,(H,6,7)(H,8,9);(H3,1,2,3,4)/p-5.
What are the key properties of 2-methylidenebutanedioate phosphate?
2-methylidenebutanedioate phosphate has a molecular weight of 223.05 g/mol, XLogP of -5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioate phosphate is sourced from PubChem (CID 19373893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).