2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid

C14H26O8S2 — CID 89353193

IUPAC2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid
SMILESCC(C)=CC(C(=O)OC(CCS(=O)(=O)O)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O8S2/c1-10(2)8-12(14(3,4)5)13(15)22-11(9-24(19,20)21)6-7-23(16,17)18/h8,11-12H,6-7,9H2,1-5H3,(H,16,17,18)(H,19,20,21)
InChIKeyLMGYKJYZCXFQPV-UHFFFAOYSA-N
MW386.49 g/mol
LogP1.69
Rot. Bonds8

About 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid

2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid (PubChem CID 89353193) has the molecular formula C14H26O8S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid
PubChem CID89353193
Molecular FormulaC14H26O8S2
Molecular Weight386.49 g/mol
Exact Mass386.11
IUPAC Name2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid
SMILESCC(C)=CC(C(=O)OC(CCS(=O)(=O)O)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O8S2/c1-10(2)8-12(14(3,4)5)13(15)22-11(9-24(19,20)21)6-7-23(16,17)18/h8,11-12H,6-7,9H2,1-5H3,(H,16,17,18)(H,19,20,21)
InChIKeyLMGYKJYZCXFQPV-UHFFFAOYSA-N
XLogP1.69
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid?
The IUPAC name of 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid (CID 89353193) is 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid is CC(C)=CC(C(=O)OC(CCS(=O)(=O)O)CS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid?
The InChIKey is LMGYKJYZCXFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8S2/c1-10(2)8-12(14(3,4)5)13(15)22-11(9-24(19,20)21)6-7-23(16,17)18/h8,11-12H,6-7,9H2,1-5H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid?
2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid has a molecular weight of 386.49 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylpent-3-enoyl)oxybutane-1,4-disulfonic acid is sourced from PubChem (CID 89353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).