4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid

C22H36O9S — CID 122610771

IUPAC4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C22H36O9S/c1-6-7-8-9-12-22(15-30-19(23)17(2)3,16-31-20(24)18(4)5)21(25)29-13-10-11-14-32(26,27)28/h2,4,6-16H2,1,3,5H3,(H,26,27,28)
InChIKeyHJDLYIIPWOBOOC-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.39
Rot. Bonds17

About 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid

4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid (PubChem CID 122610771) has the molecular formula C22H36O9S and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
PubChem CID122610771
Molecular FormulaC22H36O9S
Molecular Weight476.59 g/mol
Exact Mass476.21
IUPAC Name4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C22H36O9S/c1-6-7-8-9-12-22(15-30-19(23)17(2)3,16-31-20(24)18(4)5)21(25)29-13-10-11-14-32(26,27)28/h2,4,6-16H2,1,3,5H3,(H,26,27,28)
InChIKeyHJDLYIIPWOBOOC-UHFFFAOYSA-N
XLogP3.39
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
CID 122612334
6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
CID 122611348
2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
CID 122613278
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid?
The IUPAC name of 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid (CID 122610771) is 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid is C=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid?
The InChIKey is HJDLYIIPWOBOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9S/c1-6-7-8-9-12-22(15-30-19(23)17(2)3,16-31-20(24)18(4)5)21(25)29-13-10-11-14-32(26,27)28/h2,4,6-16H2,1,3,5H3,(H,26,27,28).
What are the key properties of 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid?
4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid has a molecular weight of 476.59 g/mol, XLogP of 3.39, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid is sourced from PubChem (CID 122610771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).