ethyl 2,4-dioxoheptanoate

C9H14O4 — CID 3006750

IUPACethyl 2,4-dioxoheptanoate
SMILESCCCC(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-5-7(10)6-8(11)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyDMAUJRWSYKLVHX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.88
Rot. Bonds6

About ethyl 2,4-dioxoheptanoate

ethyl 2,4-dioxoheptanoate (PubChem CID 3006750) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2,4-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxoheptanoate
PubChem CID3006750
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2,4-dioxoheptanoate
SMILESCCCC(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-5-7(10)6-8(11)9(12)13-4-2/h3-6H2,1-2H3
InChIKeyDMAUJRWSYKLVHX-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.88
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 2,4-dioxoheptanoate?
The IUPAC name of ethyl 2,4-dioxoheptanoate (CID 3006750) is ethyl 2,4-dioxoheptanoate.
What is the SMILES notation for ethyl 2,4-dioxoheptanoate?
The canonical SMILES for ethyl 2,4-dioxoheptanoate is CCCC(=O)CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2,4-dioxoheptanoate?
The InChIKey is DMAUJRWSYKLVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(10)6-8(11)9(12)13-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2,4-dioxoheptanoate?
ethyl 2,4-dioxoheptanoate has a molecular weight of 186.21 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxoheptanoate is sourced from PubChem (CID 3006750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).