2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid

C11H20O6S — CID 103974464

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

About 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid

2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid (PubChem CID 103974464) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid
PubChem CID103974464
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid
SMILESCCOC(=O)C(CC)(CCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20O6S/c1-4-11(9(12)13,10(14)17-5-2)7-6-8-18(3,15)16/h4-8H2,1-3H3,(H,12,13)
InChIKeyCQAWQNZHPOSDBB-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'}

Analyze 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethyl-5-methylsulfonylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid (CID 103974464) is 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid is CCOC(=O)C(CC)(CCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid?
The InChIKey is CQAWQNZHPOSDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-4-11(9(12)13,10(14)17-5-2)7-6-8-18(3,15)16/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid?
2-ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic 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-ethyl-5-methylsulfonylpentanoic acid is sourced from PubChem (CID 103974464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).