methyl 4-ethyl-2-oxooctanoate

C11H20O3 — CID 87175100

IUPACmethyl 4-ethyl-2-oxooctanoate
SMILESCCCCC(CC)CC(=O)C(=O)OC
InChIInChI=1S/C11H20O3/c1-4-6-7-9(5-2)8-10(12)11(13)14-3/h9H,4-8H2,1-3H3
InChIKeyQKOWWIGEZZIMRJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds7

About methyl 4-ethyl-2-oxooctanoate

methyl 4-ethyl-2-oxooctanoate (PubChem CID 87175100) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 4-ethyl-2-oxooctanoate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-oxooctanoate
PubChem CID87175100
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 4-ethyl-2-oxooctanoate
SMILESCCCCC(CC)CC(=O)C(=O)OC
InChIInChI=1S/C11H20O3/c1-4-6-7-9(5-2)8-10(12)11(13)14-3/h9H,4-8H2,1-3H3
InChIKeyQKOWWIGEZZIMRJ-UHFFFAOYSA-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

zinc bis(3-ethylheptanoate)
CID 159696376
methyl 3-ethyldecanoate
CID 154021576
3-ethylheptaneperoxoic acid
CID 54542102
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
6-ethyl-3-methoxy-2,2-dimethyldecan-4-one
CID 116709605
tert-butyl 3-ethylheptanoate
CID 545580
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
3-ethyloctanoic acid;neodymium
CID 174650378
3-ethylhexadecanoic acid
CID 14298660
bis(3-ethyloctanoic acid);nickel
CID 176656697

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-oxooctanoate?
The IUPAC name of methyl 4-ethyl-2-oxooctanoate (CID 87175100) is methyl 4-ethyl-2-oxooctanoate.
What is the SMILES notation for methyl 4-ethyl-2-oxooctanoate?
The canonical SMILES for methyl 4-ethyl-2-oxooctanoate is CCCCC(CC)CC(=O)C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-oxooctanoate?
The InChIKey is QKOWWIGEZZIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-6-7-9(5-2)8-10(12)11(13)14-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4-ethyl-2-oxooctanoate?
methyl 4-ethyl-2-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 methyl 4-ethyl-2-oxooctanoate is sourced from PubChem (CID 87175100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).