2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid

C12H22O6S — CID 103974519

IUPAC2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid
SMILESCCOC(=O)C(CC)(CCCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C12H22O6S/c1-4-12(10(13)14,11(15)18-5-2)8-7-9-19(16,17)6-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyUGHNFPMWUQJVAU-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.25
Rot. Bonds9

About 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid

2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid (PubChem CID 103974519) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid
PubChem CID103974519
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid
SMILESCCOC(=O)C(CC)(CCCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C12H22O6S/c1-4-12(10(13)14,11(15)18-5-2)8-7-9-19(16,17)6-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyUGHNFPMWUQJVAU-UHFFFAOYSA-N
XLogP1.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.25
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 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
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
(2R)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonyl-3-methylpentanoic acid
CID 117687364
(2R)-2-(tert-butylsulfanylmethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 117687379

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid (CID 103974519) is 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid is CCOC(=O)C(CC)(CCCS(=O)(=O)CC)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid?
The InChIKey is UGHNFPMWUQJVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-4-12(10(13)14,11(15)18-5-2)8-7-9-19(16,17)6-3/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid?
2-ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid has a molecular weight of 294.37 g/mol, XLogP of 1.25, 9 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-ethylsulfonylpentanoic acid is sourced from PubChem (CID 103974519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).