ethyl 3-methyl-4-oxohexanoate

C9H16O3 — CID 13046596

IUPACethyl 3-methyl-4-oxohexanoate
SMILESCCOC(=O)CC(C)C(=O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyGQDYMXDBPZVTFB-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-methyl-4-oxohexanoate

ethyl 3-methyl-4-oxohexanoate (PubChem CID 13046596) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxohexanoate
PubChem CID13046596
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 3-methyl-4-oxohexanoate
SMILESCCOC(=O)CC(C)C(=O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyGQDYMXDBPZVTFB-UHFFFAOYSA-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

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Related Compounds

Isoamyl hexanoate
CID 16617
Hexanoic acid, 2-methylbutyl ester
CID 102855
Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
Ethyl 2-acetylhexanoate
CID 95466
Ethyl 5-methylhexanoate
CID 234290
Hexanoic acid, 2-ethylhexyl ester
CID 85994
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
Hexanoic acid, 2-ethyl-, butyl ester
CID 109380
Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
CID 222339
Methyl 4-methylhexanoate
CID 519893
Isoamyl levulinate
CID 522404

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxohexanoate?
The IUPAC name of ethyl 3-methyl-4-oxohexanoate (CID 13046596) is ethyl 3-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxohexanoate?
The canonical SMILES for ethyl 3-methyl-4-oxohexanoate is CCOC(=O)CC(C)C(=O)CC.
What is the InChIKey of ethyl 3-methyl-4-oxohexanoate?
The InChIKey is GQDYMXDBPZVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-oxohexanoate?
ethyl 3-methyl-4-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 3-methyl-4-oxohexanoate is sourced from PubChem (CID 13046596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).