2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid

C13H22O7S — CID 103973454

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
SMILESCCOC(=O)C(CCCOC)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-20-12(16)13(11(14)15,6-4-7-19-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyZDVMQHRUTHVBOZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.48
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid (PubChem CID 103973454) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
PubChem CID103973454
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
SMILESCCOC(=O)C(CCCOC)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-20-12(16)13(11(14)15,6-4-7-19-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyZDVMQHRUTHVBOZ-UHFFFAOYSA-N
XLogP0.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491507
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-5-fluoropentanoic acid
CID 103973476
2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
3-(3-Methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991839
2-(1,1-Dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
CID 79419159
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177
2-(1,1-Dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
CID 103410969
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 103719489

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid (CID 103973454) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid is CCOC(=O)C(CCCOC)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid?
The InChIKey is ZDVMQHRUTHVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-3-20-12(16)13(11(14)15,6-4-7-19-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid has a molecular weight of 322.38 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid is sourced from PubChem (CID 103973454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).