2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid

C19H30O9S — CID 122611348

IUPAC2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C19H30O9S/c1-6-7-8-9-10-19(11-26-16(20)14(2)3,12-27-17(21)15(4)5)18(22)28-13-29(23,24)25/h2,4,6-13H2,1,3,5H3,(H,23,24,25)
InChIKeyKPDWHRKEGXAYOD-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.57
Rot. Bonds14

About 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid

2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid (PubChem CID 122611348) has the molecular formula C19H30O9S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid.

Molecular Properties

Compound Name2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
PubChem CID122611348
Molecular FormulaC19H30O9S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
SMILESC=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C19H30O9S/c1-6-7-8-9-10-19(11-26-16(20)14(2)3,12-27-17(21)15(4)5)18(22)28-13-29(23,24)25/h2,4,6-13H2,1,3,5H3,(H,23,24,25)
InChIKeyKPDWHRKEGXAYOD-UHFFFAOYSA-N
XLogP2.57
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.57
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

4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
CID 122613278
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
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
azane;hexyl 2,2-dihexyloctanoate
CID 90110385

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid?
The IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid (CID 122611348) is 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid.
What is the SMILES notation for 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid?
The canonical SMILES for 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid is C=C(C)C(=O)OCC(CCCCCC)(COC(=O)C(=C)C)C(=O)OCS(=O)(=O)O.
What is the InChIKey of 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid?
The InChIKey is KPDWHRKEGXAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O9S/c1-6-7-8-9-10-19(11-26-16(20)14(2)3,12-27-17(21)15(4)5)18(22)28-13-29(23,24)25/h2,4,6-13H2,1,3,5H3,(H,23,24,25).
What are the key properties of 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid?
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid has a molecular weight of 434.51 g/mol, XLogP of 2.57, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid is sourced from PubChem (CID 122611348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).