4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione

C12H20O3 — CID 22648765

IUPAC4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione
SMILESCCOC=C(C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-6-15-7-10(11(13)8(2)3)12(14)9(4)5/h7-9H,6H2,1-5H3
InChIKeyUJCHHSDUILWCFE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione

4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione (PubChem CID 22648765) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione
PubChem CID22648765
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione
SMILESCCOC=C(C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-6-15-7-10(11(13)8(2)3)12(14)9(4)5/h7-9H,6H2,1-5H3
InChIKeyUJCHHSDUILWCFE-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
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 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione?
The IUPAC name of 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione (CID 22648765) is 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione.
What is the SMILES notation for 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione?
The canonical SMILES for 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione is CCOC=C(C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione?
The InChIKey is UJCHHSDUILWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-15-7-10(11(13)8(2)3)12(14)9(4)5/h7-9H,6H2,1-5H3.
What are the key properties of 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione?
4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethylidene)-2,6-dimethylheptane-3,5-dione is sourced from PubChem (CID 22648765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).