2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid

C8H12O7S — CID 87485763

IUPAC2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
SMILESC=C(CC(=O)OCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H12O7S/c1-6(8(10)11)5-7(9)15-3-2-4-16(12,13)14/h1-5H2,(H,10,11)(H,12,13,14)
InChIKeyOBGURBVUBXHVME-UHFFFAOYSA-N
MW252.24 g/mol
LogP-0.16
Rot. Bonds7

About 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid

2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid (PubChem CID 87485763) has the molecular formula C8H12O7S and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
PubChem CID87485763
Molecular FormulaC8H12O7S
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Name2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
SMILESC=C(CC(=O)OCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H12O7S/c1-6(8(10)11)5-7(9)15-3-2-4-16(12,13)14/h1-5H2,(H,10,11)(H,12,13,14)
InChIKeyOBGURBVUBXHVME-UHFFFAOYSA-N
XLogP-0.16
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-5-sulfopentanoic acid
CID 158153220
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
2-methylidenebutanedioic acid;sulfamic acid
CID 161051365
CID 172853862
CID 172853862
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
CID 172857551
CID 172857551
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid (CID 87485763) is 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid is C=C(CC(=O)OCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid?
The InChIKey is OBGURBVUBXHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7S/c1-6(8(10)11)5-7(9)15-3-2-4-16(12,13)14/h1-5H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid?
2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid has a molecular weight of 252.24 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid is sourced from PubChem (CID 87485763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).