2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid

C12H20O7S — CID 59705729

IUPAC2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCOCCOC(=O)C(C)CSC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7S/c1-3-18-4-5-19-12(17)8(2)7-20-9(11(15)16)6-10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPVZYGRCSPIKNG-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.86
Rot. Bonds11

About 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid

2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid (PubChem CID 59705729) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
PubChem CID59705729
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCOCCOC(=O)C(C)CSC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7S/c1-3-18-4-5-19-12(17)8(2)7-20-9(11(15)16)6-10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPVZYGRCSPIKNG-UHFFFAOYSA-N
XLogP0.86
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methyl-3-oxopropyl] 2-methylbutanoate
CID 131967149
2-(2-ethoxyethoxy)ethyl 2,4,4-trimethylpentanoate
CID 166669949
2-(2-ethoxyethoxy)ethyl (2S)-2-aminopropanoate
CID 167342621
2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
CID 105353371
2-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioic acid
CID 139651939
2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
CID 101108077
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999
2-ethoxyethyl 3,4-dimethylpentanoate
CID 142740065
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid (CID 59705729) is 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid is CCOCCOC(=O)C(C)CSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid?
The InChIKey is KPVZYGRCSPIKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-3-18-4-5-19-12(17)8(2)7-20-9(11(15)16)6-10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid?
2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid has a molecular weight of 308.35 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid is sourced from PubChem (CID 59705729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).