10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid

C26H44O9S — CID 122612334

IUPAC10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(CCCC)(COC(=O)C(=C)C)C(=O)OCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C26H44O9S/c1-6-7-16-26(19-34-23(27)21(2)3,20-35-24(28)22(4)5)25(29)33-17-14-12-10-8-9-11-13-15-18-36(30,31)32/h2,4,6-20H2,1,3,5H3,(H,30,31,32)
InChIKeyKVLJQCQWQNZTEF-UHFFFAOYSA-N
MW532.70 g/mol
LogP4.95
Rot. Bonds21

About 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid

10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid (PubChem CID 122612334) has the molecular formula C26H44O9S and a molecular weight of 532.70 g/mol. Its IUPAC name is 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid.

Molecular Properties

Compound Name10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
PubChem CID122612334
Molecular FormulaC26H44O9S
Molecular Weight532.70 g/mol
Exact Mass532.27
IUPAC Name10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC(CCCC)(COC(=O)C(=C)C)C(=O)OCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C26H44O9S/c1-6-7-16-26(19-34-23(27)21(2)3,20-35-24(28)22(4)5)25(29)33-17-14-12-10-8-9-11-13-15-18-36(30,31)32/h2,4,6-20H2,1,3,5H3,(H,30,31,32)
InChIKeyKVLJQCQWQNZTEF-UHFFFAOYSA-N
XLogP4.95
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.95
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

6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
CID 122611348
2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
CID 122613278
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
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
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
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

Frequently Asked Questions

What is the IUPAC name of 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid?
The IUPAC name of 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid (CID 122612334) is 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid.
What is the SMILES notation for 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid?
The canonical SMILES for 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid is C=C(C)C(=O)OCC(CCCC)(COC(=O)C(=C)C)C(=O)OCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid?
The InChIKey is KVLJQCQWQNZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O9S/c1-6-7-16-26(19-34-23(27)21(2)3,20-35-24(28)22(4)5)25(29)33-17-14-12-10-8-9-11-13-15-18-36(30,31)32/h2,4,6-20H2,1,3,5H3,(H,30,31,32).
What are the key properties of 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid?
10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid has a molecular weight of 532.70 g/mol, XLogP of 4.95, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid is sourced from PubChem (CID 122612334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).