2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid

C15H24O8S — CID 175520936

IUPAC2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCC(=C)C(=O)OCC(OC)C(CC)S(=O)(=O)O
InChIInChI=1S/C15H24O8S/c1-6-13(24(18,19)20)12(21-5)9-23-15(17)11(4)7-8-22-14(16)10(2)3/h12-13H,2,4,6-9H2,1,3,5H3,(H,18,19,20)
InChIKeyNNFCEMPOFGBZBD-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.28
Rot. Bonds11

About 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid

2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid (PubChem CID 175520936) has the molecular formula C15H24O8S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid.

Molecular Properties

Compound Name2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid
PubChem CID175520936
Molecular FormulaC15H24O8S
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Name2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid
SMILESC=C(C)C(=O)OCCC(=C)C(=O)OCC(OC)C(CC)S(=O)(=O)O
InChIInChI=1S/C15H24O8S/c1-6-13(24(18,19)20)12(21-5)9-23-15(17)11(4)7-8-22-14(16)10(2)3/h12-13H,2,4,6-9H2,1,3,5H3,(H,18,19,20)
InChIKeyNNFCEMPOFGBZBD-UHFFFAOYSA-N
XLogP1.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethoxypropyl 2-methylprop-2-enoate
CID 123499997
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 23513163
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 170394745
2-(2-methoxypropoxy)ethyl 2-methylprop-2-enoate
CID 20625798
methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate
CID 173435618
5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174809959
2-methylbutyl 2-methylidenebutanoate
CID 57090354
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid?
The IUPAC name of 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid (CID 175520936) is 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid.
What is the SMILES notation for 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid?
The canonical SMILES for 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid is C=C(C)C(=O)OCCC(=C)C(=O)OCC(OC)C(CC)S(=O)(=O)O.
What is the InChIKey of 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid?
The InChIKey is NNFCEMPOFGBZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8S/c1-6-13(24(18,19)20)12(21-5)9-23-15(17)11(4)7-8-22-14(16)10(2)3/h12-13H,2,4,6-9H2,1,3,5H3,(H,18,19,20).
What are the key properties of 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid?
2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid is sourced from PubChem (CID 175520936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).