ethyl 6-methyl-2,4-dioxoheptanoate

C10H16O4 — CID 3006751

IUPACethyl 6-methyl-2,4-dioxoheptanoate
SMILESCCOC(=O)C(=O)CC(=O)CC(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyYYOKAEPCOREILS-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds6

About ethyl 6-methyl-2,4-dioxoheptanoate

ethyl 6-methyl-2,4-dioxoheptanoate (PubChem CID 3006751) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 6-methyl-2,4-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 6-methyl-2,4-dioxoheptanoate
PubChem CID3006751
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 6-methyl-2,4-dioxoheptanoate
SMILESCCOC(=O)C(=O)CC(=O)CC(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyYYOKAEPCOREILS-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
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 ethyl 6-methyl-2,4-dioxoheptanoate?
The IUPAC name of ethyl 6-methyl-2,4-dioxoheptanoate (CID 3006751) is ethyl 6-methyl-2,4-dioxoheptanoate.
What is the SMILES notation for ethyl 6-methyl-2,4-dioxoheptanoate?
The canonical SMILES for ethyl 6-methyl-2,4-dioxoheptanoate is CCOC(=O)C(=O)CC(=O)CC(C)C.
What is the InChIKey of ethyl 6-methyl-2,4-dioxoheptanoate?
The InChIKey is YYOKAEPCOREILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 6-methyl-2,4-dioxoheptanoate?
ethyl 6-methyl-2,4-dioxoheptanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2,4-dioxoheptanoate is sourced from PubChem (CID 3006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).