ethyl 6-methyl-2,4-dioxohept-5-enoate

C10H14O4 — CID 523034

IUPACethyl 6-methyl-2,4-dioxohept-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)C=C(C)C
InChIInChI=1S/C10H14O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyJNJLOBHXZALHNZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.04
Rot. Bonds5

About ethyl 6-methyl-2,4-dioxohept-5-enoate

ethyl 6-methyl-2,4-dioxohept-5-enoate (PubChem CID 523034) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 6-methyl-2,4-dioxohept-5-enoate.

Molecular Properties

Compound Nameethyl 6-methyl-2,4-dioxohept-5-enoate
PubChem CID523034
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 6-methyl-2,4-dioxohept-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)C=C(C)C
InChIInChI=1S/C10H14O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyJNJLOBHXZALHNZ-UHFFFAOYSA-N
XLogP1.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.04
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2,4-dioxohept-5-enoate?
The IUPAC name of ethyl 6-methyl-2,4-dioxohept-5-enoate (CID 523034) is ethyl 6-methyl-2,4-dioxohept-5-enoate.
What is the SMILES notation for ethyl 6-methyl-2,4-dioxohept-5-enoate?
The canonical SMILES for ethyl 6-methyl-2,4-dioxohept-5-enoate is CCOC(=O)C(=O)CC(=O)C=C(C)C.
What is the InChIKey of ethyl 6-methyl-2,4-dioxohept-5-enoate?
The InChIKey is JNJLOBHXZALHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 6-methyl-2,4-dioxohept-5-enoate?
ethyl 6-methyl-2,4-dioxohept-5-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.04, 5 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-dioxohept-5-enoate is sourced from PubChem (CID 523034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).