ethyl 2-methyl-5-oxohexanoate

C9H16O3 — CID 10964993

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

About ethyl 2-methyl-5-oxohexanoate

ethyl 2-methyl-5-oxohexanoate (PubChem CID 10964993) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxohexanoate
PubChem CID10964993
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-methyl-5-oxohexanoate
SMILESCCOC(=O)C(C)CCC(C)=O
InChIInChI=1S/C9H16O3/c1-4-12-9(11)7(2)5-6-8(3)10/h7H,4-6H2,1-3H3
InChIKeyZJWLLXQQYYTJSW-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxohexanoate?
The IUPAC name of ethyl 2-methyl-5-oxohexanoate (CID 10964993) is ethyl 2-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-methyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-methyl-5-oxohexanoate is CCOC(=O)C(C)CCC(C)=O.
What is the InChIKey of ethyl 2-methyl-5-oxohexanoate?
The InChIKey is ZJWLLXQQYYTJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-9(11)7(2)5-6-8(3)10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-oxohexanoate?
ethyl 2-methyl-5-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 2-methyl-5-oxohexanoate is sourced from PubChem (CID 10964993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).