2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid

C13H24O6S — CID 103974196

IUPAC2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid
SMILESCCCC(CCCS(=O)(=O)CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C13H24O6S/c1-4-8-13(11(14)15,12(16)19-5-2)9-7-10-20(17,18)6-3/h4-10H2,1-3H3,(H,14,15)
InChIKeyPDXDXHGWYIPIEO-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.64
Rot. Bonds10

About 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid

2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid (PubChem CID 103974196) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid
PubChem CID103974196
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Name2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid
SMILESCCCC(CCCS(=O)(=O)CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C13H24O6S/c1-4-8-13(11(14)15,12(16)19-5-2)9-7-10-20(17,18)6-3/h4-10H2,1-3H3,(H,14,15)
InChIKeyPDXDXHGWYIPIEO-UHFFFAOYSA-N
XLogP1.64
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid (CID 103974196) is 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid is CCCC(CCCS(=O)(=O)CC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid?
The InChIKey is PDXDXHGWYIPIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-4-8-13(11(14)15,12(16)19-5-2)9-7-10-20(17,18)6-3/h4-10H2,1-3H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid?
2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid is sourced from PubChem (CID 103974196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).