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

C13H22O6S — CID 103973441

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O6S/c1-4-19-12(16)13(11(14)15,7-9(2)3)10-5-6-20(17,18)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyLWYKZTXZWYWSNR-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.10
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid (PubChem CID 103973441) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid
PubChem CID103973441
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O6S/c1-4-19-12(16)13(11(14)15,7-9(2)3)10-5-6-20(17,18)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyLWYKZTXZWYWSNR-UHFFFAOYSA-N
XLogP1.10
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
Dimethyl 4-butyl-1,1-dioxotetrahydro-3h-1lambda 6-thiophene 3,3-dicarboxylate
CID 129747713
Dimethyl 1,1-dioxo-4-pentyltetrahydro-3h-1lambda 6-thiophene-3,3-dicarboxylate
CID 129748652
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
1-O-ethyl 3-O-methyl (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828236
1-O-ethyl 3-O-methyl (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828237

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid (CID 103973441) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid is CCOC(=O)C(CC(C)C)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The InChIKey is LWYKZTXZWYWSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-4-19-12(16)13(11(14)15,7-9(2)3)10-5-6-20(17,18)8-10/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 103973441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).