2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid

C13H24O5S — CID 89046420

IUPAC2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
SMILESCC(C)=CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O5S/c1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17/h9H,7-8H2,1-6H3,(H,15,16,17)
InChIKeyYFCMIQHFPPUFPX-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid

2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid (PubChem CID 89046420) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
PubChem CID89046420
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
SMILESCC(C)=CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O5S/c1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17/h9H,7-8H2,1-6H3,(H,15,16,17)
InChIKeyYFCMIQHFPPUFPX-UHFFFAOYSA-N
XLogP2.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid (CID 89046420) is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid is CC(C)=CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid?
The InChIKey is YFCMIQHFPPUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17/h9H,7-8H2,1-6H3,(H,15,16,17).
What are the key properties of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid?
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid is sourced from PubChem (CID 89046420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).