[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid

C14H20O9S — CID 141499151

IUPAC[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
SMILESC=CC(=O)OC(C)C(C)(C(=O)OCS(=O)(=O)O)C(C)OC(=O)C=C
InChIInChI=1S/C14H20O9S/c1-6-11(15)22-9(3)14(5,10(4)23-12(16)7-2)13(17)21-8-24(18,19)20/h6-7,9-10H,1-2,8H2,3-5H3,(H,18,19,20)
InChIKeyXROCUKSYFYWBIX-UHFFFAOYSA-N
MW364.37 g/mol
LogP0.62
Rot. Bonds9

About [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid

[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid (PubChem CID 141499151) has the molecular formula C14H20O9S and a molecular weight of 364.37 g/mol. Its IUPAC name is [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid.

Molecular Properties

Compound Name[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
PubChem CID141499151
Molecular FormulaC14H20O9S
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Name[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
SMILESC=CC(=O)OC(C)C(C)(C(=O)OCS(=O)(=O)O)C(C)OC(=O)C=C
InChIInChI=1S/C14H20O9S/c1-6-11(15)22-9(3)14(5,10(4)23-12(16)7-2)13(17)21-8-24(18,19)20/h6-7,9-10H,1-2,8H2,3-5H3,(H,18,19,20)
InChIKeyXROCUKSYFYWBIX-UHFFFAOYSA-N
XLogP0.62
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.62
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'}

Analyze [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
propan-2-yl prop-2-enoate;2-sulfoacetic acid
CID 175284607
1-sulfamoylethyl prop-2-enoate
CID 19880963
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
CID 159133201
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
CID 175031704
CID 172734708
CID 172734708
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid?
The IUPAC name of [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid (CID 141499151) is [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid.
What is the SMILES notation for [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid?
The canonical SMILES for [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid is C=CC(=O)OC(C)C(C)(C(=O)OCS(=O)(=O)O)C(C)OC(=O)C=C.
What is the InChIKey of [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid?
The InChIKey is XROCUKSYFYWBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9S/c1-6-11(15)22-9(3)14(5,10(4)23-12(16)7-2)13(17)21-8-24(18,19)20/h6-7,9-10H,1-2,8H2,3-5H3,(H,18,19,20).
What are the key properties of [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid?
[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid has a molecular weight of 364.37 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid is sourced from PubChem (CID 141499151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).