3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione

C10H16O4 — CID 140879770

IUPAC3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione
SMILESCCOC=C(C(=O)CC)C(=O)COC
InChIInChI=1S/C10H16O4/c1-4-9(11)8(6-14-5-2)10(12)7-13-3/h6H,4-5,7H2,1-3H3
InChIKeyBTIZOCNDJAEGGZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.10
Rot. Bonds7

About 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione

3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione (PubChem CID 140879770) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione.

Molecular Properties

Compound Name3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione
PubChem CID140879770
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione
SMILESCCOC=C(C(=O)CC)C(=O)COC
InChIInChI=1S/C10H16O4/c1-4-9(11)8(6-14-5-2)10(12)7-13-3/h6H,4-5,7H2,1-3H3
InChIKeyBTIZOCNDJAEGGZ-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione?
The IUPAC name of 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione (CID 140879770) is 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione.
What is the SMILES notation for 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione?
The canonical SMILES for 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione is CCOC=C(C(=O)CC)C(=O)COC.
What is the InChIKey of 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione?
The InChIKey is BTIZOCNDJAEGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-9(11)8(6-14-5-2)10(12)7-13-3/h6H,4-5,7H2,1-3H3.
What are the key properties of 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione?
3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione has a molecular weight of 200.23 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione is sourced from PubChem (CID 140879770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).