1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione

C13H16O3 — CID 54479636

IUPAC1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione
SMILESCCOC=C1CC=CC=C1C(=O)CC(C)=O
InChIInChI=1S/C13H16O3/c1-3-16-9-11-6-4-5-7-12(11)13(15)8-10(2)14/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyXOCGGSBPVXPTEJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione

1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione (PubChem CID 54479636) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione
PubChem CID54479636
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione
SMILESCCOC=C1CC=CC=C1C(=O)CC(C)=O
InChIInChI=1S/C13H16O3/c1-3-16-9-11-6-4-5-7-12(11)13(15)8-10(2)14/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyXOCGGSBPVXPTEJ-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione?
The IUPAC name of 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione (CID 54479636) is 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione is CCOC=C1CC=CC=C1C(=O)CC(C)=O.
What is the InChIKey of 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione?
The InChIKey is XOCGGSBPVXPTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-16-9-11-6-4-5-7-12(11)13(15)8-10(2)14/h4-5,7,9H,3,6,8H2,1-2H3.
What are the key properties of 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione?
1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethoxymethylidene)cyclohexa-1,3-dien-1-yl]butane-1,3-dione is sourced from PubChem (CID 54479636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).