2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid

C12H20O7S — CID 103974112

IUPAC2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H20O7S/c1-3-5-12(10(14)15,11(16)19-4-2)8-6-20(17,18)7-9(8)13/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyXYVYUBBQXFIVHF-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.17
Rot. Bonds6

About 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid

2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid (PubChem CID 103974112) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid
PubChem CID103974112
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H20O7S/c1-3-5-12(10(14)15,11(16)19-4-2)8-6-20(17,18)7-9(8)13/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyXYVYUBBQXFIVHF-UHFFFAOYSA-N
XLogP-0.17
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid (CID 103974112) is 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid is CCCC(C(=O)O)(C(=O)OCC)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid?
The InChIKey is XYVYUBBQXFIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-3-5-12(10(14)15,11(16)19-4-2)8-6-20(17,18)7-9(8)13/h8-9,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid?
2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid has a molecular weight of 308.35 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid is sourced from PubChem (CID 103974112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).