ethyl (3S)-3-methyl-5-oxohexanoate

C9H16O3 — CID 57986048

IUPACethyl (3S)-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C[C@@H](C)CC(=O)C
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJTVASMKGRGLAMJ-ZETCQYMHSA-N
MW172.22 g/mol
LogP0.90
Rot. Bonds6

About ethyl (3S)-3-methyl-5-oxohexanoate

ethyl (3S)-3-methyl-5-oxohexanoate (PubChem CID 57986048) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (3S)-3-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-methyl-5-oxohexanoate
PubChem CID57986048
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (3S)-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C[C@@H](C)CC(=O)C
InChIInChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJTVASMKGRGLAMJ-ZETCQYMHSA-N
XLogP0.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity163

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methyl-5-oxohexanoate?
The IUPAC name of ethyl (3S)-3-methyl-5-oxohexanoate (CID 57986048) is ethyl (3S)-3-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl (3S)-3-methyl-5-oxohexanoate?
The canonical SMILES for ethyl (3S)-3-methyl-5-oxohexanoate is CCOC(=O)C[C@@H](C)CC(=O)C.
What is the InChIKey of ethyl (3S)-3-methyl-5-oxohexanoate?
The InChIKey is JTVASMKGRGLAMJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-9(11)6-7(2)5-8(3)10/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-methyl-5-oxohexanoate?
ethyl (3S)-3-methyl-5-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methyl-5-oxohexanoate is sourced from PubChem (CID 57986048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).