ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate

C12H16O4 — CID 89160047

IUPACethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
SMILESC=C1CCCCC(C(=O)C(=O)OCC)C1=O
InChIInChI=1S/C12H16O4/c1-3-16-12(15)11(14)9-7-5-4-6-8(2)10(9)13/h9H,2-7H2,1H3
InChIKeyDVCAKGNDXMXWQS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate

ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate (PubChem CID 89160047) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
PubChem CID89160047
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
SMILESC=C1CCCCC(C(=O)C(=O)OCC)C1=O
InChIInChI=1S/C12H16O4/c1-3-16-12(15)11(14)9-7-5-4-6-8(2)10(9)13/h9H,2-7H2,1H3
InChIKeyDVCAKGNDXMXWQS-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
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 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate (CID 89160047) is ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate is C=C1CCCCC(C(=O)C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate?
The InChIKey is DVCAKGNDXMXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-12(15)11(14)9-7-5-4-6-8(2)10(9)13/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate?
ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate has a molecular weight of 224.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate is sourced from PubChem (CID 89160047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).