4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid

C16H24O9S — CID 118002454

IUPAC4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCC(C)S(=O)(=O)O
InChIInChI=1S/C16H24O9S/c1-10(2)14(17)24-8-13(9-25-15(18)11(3)4)16(19)23-7-6-12(5)26(20,21)22/h12-13H,1,3,6-9H2,2,4-5H3,(H,20,21,22)
InChIKeyMCAOGYSTDMVYPQ-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.05
Rot. Bonds11

About 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid

4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid (PubChem CID 118002454) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid.

Molecular Properties

Compound Name4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
PubChem CID118002454
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCC(C)S(=O)(=O)O
InChIInChI=1S/C16H24O9S/c1-10(2)14(17)24-8-13(9-25-15(18)11(3)4)16(19)23-7-6-12(5)26(20,21)22/h12-13H,1,3,6-9H2,2,4-5H3,(H,20,21,22)
InChIKeyMCAOGYSTDMVYPQ-UHFFFAOYSA-N
XLogP1.05
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 23513163
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid?
The IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid (CID 118002454) is 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid.
What is the SMILES notation for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid?
The canonical SMILES for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid is C=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid?
The InChIKey is MCAOGYSTDMVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O9S/c1-10(2)14(17)24-8-13(9-25-15(18)11(3)4)16(19)23-7-6-12(5)26(20,21)22/h12-13H,1,3,6-9H2,2,4-5H3,(H,20,21,22).
What are the key properties of 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid?
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid has a molecular weight of 392.43 g/mol, XLogP of 1.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid is sourced from PubChem (CID 118002454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).