2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid

C24H46O7S — CID 88574138

IUPAC2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(C)CCCCCCCCC(C)(C)C(=O)OC(C)(C)C(C)(C)OC(=O)CS(=O)(=O)O
InChIInChI=1S/C24H46O7S/c1-21(2,3)16-14-12-10-11-13-15-17-22(4,5)20(26)31-24(8,9)23(6,7)30-19(25)18-32(27,28)29/h10-18H2,1-9H3,(H,27,28,29)
InChIKeyWTLNBCSSJMFRQO-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.71
Rot. Bonds14

About 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid

2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 88574138) has the molecular formula C24H46O7S and a molecular weight of 478.69 g/mol. Its IUPAC name is 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID88574138
Molecular FormulaC24H46O7S
Molecular Weight478.69 g/mol
Exact Mass478.30
IUPAC Name2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(C)CCCCCCCCC(C)(C)C(=O)OC(C)(C)C(C)(C)OC(=O)CS(=O)(=O)O
InChIInChI=1S/C24H46O7S/c1-21(2,3)16-14-12-10-11-13-15-17-22(4,5)20(26)31-24(8,9)23(6,7)30-19(25)18-32(27,28)29/h10-18H2,1-9H3,(H,27,28,29)
InChIKeyWTLNBCSSJMFRQO-UHFFFAOYSA-N
XLogP5.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid (CID 88574138) is 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid is CC(C)(C)CCCCCCCCC(C)(C)C(=O)OC(C)(C)C(C)(C)OC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is WTLNBCSSJMFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S/c1-21(2,3)16-14-12-10-11-13-15-17-22(4,5)20(26)31-24(8,9)23(6,7)30-19(25)18-32(27,28)29/h10-18H2,1-9H3,(H,27,28,29).
What are the key properties of 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid?
2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 478.69 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-3-(2,2,11,11-tetramethyldodecanoyloxy)butan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 88574138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).