ethane;4-ethoxy-3-methyl-4-oxobutanoic acid

C9H18O4 — CID 122506118

IUPACethane;4-ethoxy-3-methyl-4-oxobutanoic acid
SMILESCC.CCOC(=O)C(C)CC(=O)O
InChIInChI=1S/C7H12O4.C2H6/c1-3-11-7(10)5(2)4-6(8)9;1-2/h5H,3-4H2,1-2H3,(H,8,9);1-2H3
InChIKeyQUOOKSNCSUEXHH-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.69
Rot. Bonds4

About ethane;4-ethoxy-3-methyl-4-oxobutanoic acid

ethane;4-ethoxy-3-methyl-4-oxobutanoic acid (PubChem CID 122506118) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethane;4-ethoxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Nameethane;4-ethoxy-3-methyl-4-oxobutanoic acid
PubChem CID122506118
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethane;4-ethoxy-3-methyl-4-oxobutanoic acid
SMILESCC.CCOC(=O)C(C)CC(=O)O
InChIInChI=1S/C7H12O4.C2H6/c1-3-11-7(10)5(2)4-6(8)9;1-2/h5H,3-4H2,1-2H3,(H,8,9);1-2H3
InChIKeyQUOOKSNCSUEXHH-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
CID 89060665
CID 89060665
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
3-methyl-4-oxo-4-(2,3,3-trifluoropropoxy)butanoic acid
CID 87964538
ethyl 2-methylhexanoate
CID 12714009

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethoxy-3-methyl-4-oxobutanoic acid?
The IUPAC name of ethane;4-ethoxy-3-methyl-4-oxobutanoic acid (CID 122506118) is ethane;4-ethoxy-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for ethane;4-ethoxy-3-methyl-4-oxobutanoic acid?
The canonical SMILES for ethane;4-ethoxy-3-methyl-4-oxobutanoic acid is CC.CCOC(=O)C(C)CC(=O)O.
What is the InChIKey of ethane;4-ethoxy-3-methyl-4-oxobutanoic acid?
The InChIKey is QUOOKSNCSUEXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C2H6/c1-3-11-7(10)5(2)4-6(8)9;1-2/h5H,3-4H2,1-2H3,(H,8,9);1-2H3.
What are the key properties of ethane;4-ethoxy-3-methyl-4-oxobutanoic acid?
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid has a molecular weight of 190.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethoxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 122506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).