2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid

C12H22O6S — CID 113360390

IUPAC2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
SMILESCCOC(=O)C(CCS(C)(=O)=O)(CC(C)C)C(=O)O
InChIInChI=1S/C12H22O6S/c1-5-18-11(15)12(10(13)14,8-9(2)3)6-7-19(4,16)17/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyGAWBABDCBABOSC-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.10
Rot. Bonds8

About 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid

2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid (PubChem CID 113360390) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
PubChem CID113360390
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
SMILESCCOC(=O)C(CCS(C)(=O)=O)(CC(C)C)C(=O)O
InChIInChI=1S/C12H22O6S/c1-5-18-11(15)12(10(13)14,8-9(2)3)6-7-19(4,16)17/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyGAWBABDCBABOSC-UHFFFAOYSA-N
XLogP1.10
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.10
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-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid (CID 113360390) is 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid is CCOC(=O)C(CCS(C)(=O)=O)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid?
The InChIKey is GAWBABDCBABOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-5-18-11(15)12(10(13)14,8-9(2)3)6-7-19(4,16)17/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid has a molecular weight of 294.37 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid is sourced from PubChem (CID 113360390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).