2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid

C11H20O6S — CID 103974070

IUPAC2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid
SMILESCCCC(CCS(C)(=O)=O)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H20O6S/c1-4-6-11(9(12)13,10(14)17-5-2)7-8-18(3,15)16/h4-8H2,1-3H3,(H,12,13)
InChIKeyICOBKYPUSWYAEK-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.86
Rot. Bonds8

About 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid

2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid (PubChem CID 103974070) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid
PubChem CID103974070
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid
SMILESCCCC(CCS(C)(=O)=O)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H20O6S/c1-4-6-11(9(12)13,10(14)17-5-2)7-8-18(3,15)16/h4-8H2,1-3H3,(H,12,13)
InChIKeyICOBKYPUSWYAEK-UHFFFAOYSA-N
XLogP0.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.86
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

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
2-Ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628328
4-Ethoxycarbonyl-4-methyl-5-oxohexane-1-sulfonic acid
CID 57614896
3-Methylsulfonylpropyl 1-ethylcyclobutane-1-carboxylate
CID 69829748
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonylhexanoic acid
CID 117687312
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 117687315
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonylpentanoic acid
CID 117687323
2-(Tert-butylsulfanylmethyl)-2-ethoxycarbonyl-3-methylpentanoic acid
CID 117687331
(2R)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonylpentanoic acid
CID 117687353

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid (CID 103974070) is 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid is CCCC(CCS(C)(=O)=O)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid?
The InChIKey is ICOBKYPUSWYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-4-6-11(9(12)13,10(14)17-5-2)7-8-18(3,15)16/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid?
2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid has a molecular weight of 280.34 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid is sourced from PubChem (CID 103974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).