methyl 2-methyl-4-oxohexanoate

C8H14O3 — CID 12593956

IUPACmethyl 2-methyl-4-oxohexanoate
SMILESCCC(=O)CC(C)C(=O)OC
InChIInChI=1S/C8H14O3/c1-4-7(9)5-6(2)8(10)11-3/h6H,4-5H2,1-3H3
InChIKeyGHXIKMWOQBSQSN-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds4

About methyl 2-methyl-4-oxohexanoate

methyl 2-methyl-4-oxohexanoate (PubChem CID 12593956) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2-methyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxohexanoate
PubChem CID12593956
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2-methyl-4-oxohexanoate
SMILESCCC(=O)CC(C)C(=O)OC
InChIInChI=1S/C8H14O3/c1-4-7(9)5-6(2)8(10)11-3/h6H,4-5H2,1-3H3
InChIKeyGHXIKMWOQBSQSN-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxohexanoate?
The IUPAC name of methyl 2-methyl-4-oxohexanoate (CID 12593956) is methyl 2-methyl-4-oxohexanoate.
What is the SMILES notation for methyl 2-methyl-4-oxohexanoate?
The canonical SMILES for methyl 2-methyl-4-oxohexanoate is CCC(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-oxohexanoate?
The InChIKey is GHXIKMWOQBSQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(9)5-6(2)8(10)11-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-methyl-4-oxohexanoate?
methyl 2-methyl-4-oxohexanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxohexanoate is sourced from PubChem (CID 12593956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).