5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid

C8H14O5 — CID 87648093

IUPAC5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)C(O)CC(=O)O
InChIInChI=1S/C8H14O5/c1-3-13-8(12)5(2)6(9)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyBMCZDVQDMBIZFF-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.02
Rot. Bonds5

About 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid

5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid (PubChem CID 87648093) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
PubChem CID87648093
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)C(O)CC(=O)O
InChIInChI=1S/C8H14O5/c1-3-13-8(12)5(2)6(9)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyBMCZDVQDMBIZFF-UHFFFAOYSA-N
XLogP0.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid (CID 87648093) is 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid is CCOC(=O)C(C)C(O)CC(=O)O.
What is the InChIKey of 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid?
The InChIKey is BMCZDVQDMBIZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-13-8(12)5(2)6(9)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid?
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid has a molecular weight of 190.19 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 87648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).