methyl 4,6-dioxoheptanoate

C8H12O4 — CID 538280

IUPACmethyl 4,6-dioxoheptanoate
SMILESCOC(=O)CCC(=O)CC(C)=O
InChIInChI=1S/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h3-5H2,1-2H3
InChIKeyRNKNGJNPKXTDJK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.49
Rot. Bonds5

About methyl 4,6-dioxoheptanoate

methyl 4,6-dioxoheptanoate (PubChem CID 538280) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 4,6-dioxoheptanoate.

Molecular Properties

Compound Namemethyl 4,6-dioxoheptanoate
PubChem CID538280
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 4,6-dioxoheptanoate
SMILESCOC(=O)CCC(=O)CC(C)=O
InChIInChI=1S/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h3-5H2,1-2H3
InChIKeyRNKNGJNPKXTDJK-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dioxoheptanoate?
The IUPAC name of methyl 4,6-dioxoheptanoate (CID 538280) is methyl 4,6-dioxoheptanoate.
What is the SMILES notation for methyl 4,6-dioxoheptanoate?
The canonical SMILES for methyl 4,6-dioxoheptanoate is COC(=O)CCC(=O)CC(C)=O.
What is the InChIKey of methyl 4,6-dioxoheptanoate?
The InChIKey is RNKNGJNPKXTDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 4,6-dioxoheptanoate?
methyl 4,6-dioxoheptanoate has a molecular weight of 172.18 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dioxoheptanoate is sourced from PubChem (CID 538280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).