(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid

C9H14O6 — CID 11287402

IUPAC(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C[C@@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyXTDRHYRKEIVYIN-SSDOTTSWSA-N
MW218.20 g/mol
LogP0.35
Rot. Bonds6

About (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid

(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid (PubChem CID 11287402) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid
PubChem CID11287402
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C[C@@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyXTDRHYRKEIVYIN-SSDOTTSWSA-N
XLogP0.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid (CID 11287402) is (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid is CCOC(=O)C[C@@H](CC(=O)O)OC(C)=O.
What is the InChIKey of (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid?
The InChIKey is XTDRHYRKEIVYIN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid?
(3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyloxy-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 11287402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).