ethyl (4S)-4-methyl-3-oxohexanoate

C9H16O3 — CID 58970620

IUPACethyl (4S)-4-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](C)CC
InChIInChI=1S/C9H16O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyKHIHEUAINZCGRS-ZETCQYMHSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About ethyl (4S)-4-methyl-3-oxohexanoate

ethyl (4S)-4-methyl-3-oxohexanoate (PubChem CID 58970620) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-3-oxohexanoate
PubChem CID58970620
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (4S)-4-methyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](C)CC
InChIInChI=1S/C9H16O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyKHIHEUAINZCGRS-ZETCQYMHSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
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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Related Compounds

ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
ethyl 6-cyano-4-methyl-3-oxohexanoate
CID 19902826
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084
4-methyl-3-oxohexanamide
CID 91421150
CID 118525431
CID 118525431
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-3-oxohexanoate?
The IUPAC name of ethyl (4S)-4-methyl-3-oxohexanoate (CID 58970620) is ethyl (4S)-4-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl (4S)-4-methyl-3-oxohexanoate?
The canonical SMILES for ethyl (4S)-4-methyl-3-oxohexanoate is CCOC(=O)CC(=O)[C@@H](C)CC.
What is the InChIKey of ethyl (4S)-4-methyl-3-oxohexanoate?
The InChIKey is KHIHEUAINZCGRS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-3-oxohexanoate?
ethyl (4S)-4-methyl-3-oxohexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-3-oxohexanoate is sourced from PubChem (CID 58970620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).