methyl 3-methyl-2,4-dioxohexanoate

C8H12O4 — CID 115353609

IUPACmethyl 3-methyl-2,4-dioxohexanoate
SMILESCCC(=O)C(C)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-6(9)5(2)7(10)8(11)12-3/h5H,4H2,1-3H3
InChIKeyYCXXUHBTNQZQHD-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.34
Rot. Bonds4

About methyl 3-methyl-2,4-dioxohexanoate

methyl 3-methyl-2,4-dioxohexanoate (PubChem CID 115353609) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-methyl-2,4-dioxohexanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2,4-dioxohexanoate
PubChem CID115353609
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-methyl-2,4-dioxohexanoate
SMILESCCC(=O)C(C)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-6(9)5(2)7(10)8(11)12-3/h5H,4H2,1-3H3
InChIKeyYCXXUHBTNQZQHD-UHFFFAOYSA-N
XLogP0.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2,4-dioxohexanoate?
The IUPAC name of methyl 3-methyl-2,4-dioxohexanoate (CID 115353609) is methyl 3-methyl-2,4-dioxohexanoate.
What is the SMILES notation for methyl 3-methyl-2,4-dioxohexanoate?
The canonical SMILES for methyl 3-methyl-2,4-dioxohexanoate is CCC(=O)C(C)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2,4-dioxohexanoate?
The InChIKey is YCXXUHBTNQZQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(9)5(2)7(10)8(11)12-3/h5H,4H2,1-3H3.
What are the key properties of methyl 3-methyl-2,4-dioxohexanoate?
methyl 3-methyl-2,4-dioxohexanoate has a molecular weight of 172.18 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2,4-dioxohexanoate is sourced from PubChem (CID 115353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).