5-(ethoxymethylidene)nonane-4,6-dione

C12H20O3 — CID 166927824

IUPAC5-(ethoxymethylidene)nonane-4,6-dione
SMILESCCCC(=O)C(=COCC)C(=O)CCC
InChIInChI=1S/C12H20O3/c1-4-7-11(13)10(9-15-6-3)12(14)8-5-2/h9H,4-8H2,1-3H3
InChIKeyRZFDTORMFOKBPN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds8

About 5-(ethoxymethylidene)nonane-4,6-dione

5-(ethoxymethylidene)nonane-4,6-dione (PubChem CID 166927824) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-(ethoxymethylidene)nonane-4,6-dione.

Molecular Properties

Compound Name5-(ethoxymethylidene)nonane-4,6-dione
PubChem CID166927824
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-(ethoxymethylidene)nonane-4,6-dione
SMILESCCCC(=O)C(=COCC)C(=O)CCC
InChIInChI=1S/C12H20O3/c1-4-7-11(13)10(9-15-6-3)12(14)8-5-2/h9H,4-8H2,1-3H3
InChIKeyRZFDTORMFOKBPN-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethylidene)nonane-4,6-dione?
The IUPAC name of 5-(ethoxymethylidene)nonane-4,6-dione (CID 166927824) is 5-(ethoxymethylidene)nonane-4,6-dione.
What is the SMILES notation for 5-(ethoxymethylidene)nonane-4,6-dione?
The canonical SMILES for 5-(ethoxymethylidene)nonane-4,6-dione is CCCC(=O)C(=COCC)C(=O)CCC.
What is the InChIKey of 5-(ethoxymethylidene)nonane-4,6-dione?
The InChIKey is RZFDTORMFOKBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-7-11(13)10(9-15-6-3)12(14)8-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 5-(ethoxymethylidene)nonane-4,6-dione?
5-(ethoxymethylidene)nonane-4,6-dione has a molecular weight of 212.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethylidene)nonane-4,6-dione is sourced from PubChem (CID 166927824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).