ethyl (5R)-5-methyl-3-oxooctanoate

C11H20O3 — CID 11651332

IUPACethyl (5R)-5-methyl-3-oxooctanoate
SMILESCCC[C@@H](C)CC(=O)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyJXCGCJXWILMTQF-SECBINFHSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds7

About ethyl (5R)-5-methyl-3-oxooctanoate

ethyl (5R)-5-methyl-3-oxooctanoate (PubChem CID 11651332) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (5R)-5-methyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl (5R)-5-methyl-3-oxooctanoate
PubChem CID11651332
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl (5R)-5-methyl-3-oxooctanoate
SMILESCCC[C@@H](C)CC(=O)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyJXCGCJXWILMTQF-SECBINFHSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-methyl-3-oxooctanoate?
The IUPAC name of ethyl (5R)-5-methyl-3-oxooctanoate (CID 11651332) is ethyl (5R)-5-methyl-3-oxooctanoate.
What is the SMILES notation for ethyl (5R)-5-methyl-3-oxooctanoate?
The canonical SMILES for ethyl (5R)-5-methyl-3-oxooctanoate is CCC[C@@H](C)CC(=O)CC(=O)OCC.
What is the InChIKey of ethyl (5R)-5-methyl-3-oxooctanoate?
The InChIKey is JXCGCJXWILMTQF-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-6-9(3)7-10(12)8-11(13)14-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (5R)-5-methyl-3-oxooctanoate?
ethyl (5R)-5-methyl-3-oxooctanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-methyl-3-oxooctanoate is sourced from PubChem (CID 11651332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).