(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid

C9H16O4 — CID 13192905

IUPAC(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-13-9(12)7(3)5-6(2)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyMNXZVCKURKLPDR-RNFRBKRXSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds5

About (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid

(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 13192905) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid
PubChem CID13192905
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-13-9(12)7(3)5-6(2)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyMNXZVCKURKLPDR-RNFRBKRXSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid (CID 13192905) is (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid is CCOC(=O)[C@H](C)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is MNXZVCKURKLPDR-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-9(12)7(3)5-6(2)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid?
(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 13192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).