4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one

C15H18O3 — CID 87313932

IUPAC4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one
SMILESCCOC1=CC(=C=O)C(C2CCC(=O)CC2)C=C1
InChIInChI=1S/C15H18O3/c1-2-18-14-7-8-15(12(9-14)10-16)11-3-5-13(17)6-4-11/h7-9,11,15H,2-6H2,1H3
InChIKeyMHDIVFPDPFNZRM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.61
Rot. Bonds3

About 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one

4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one (PubChem CID 87313932) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one
PubChem CID87313932
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one
SMILESCCOC1=CC(=C=O)C(C2CCC(=O)CC2)C=C1
InChIInChI=1S/C15H18O3/c1-2-18-14-7-8-15(12(9-14)10-16)11-3-5-13(17)6-4-11/h7-9,11,15H,2-6H2,1H3
InChIKeyMHDIVFPDPFNZRM-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one (CID 87313932) is 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one is CCOC1=CC(=C=O)C(C2CCC(=O)CC2)C=C1.
What is the InChIKey of 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one?
The InChIKey is MHDIVFPDPFNZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-18-14-7-8-15(12(9-14)10-16)11-3-5-13(17)6-4-11/h7-9,11,15H,2-6H2,1H3.
What are the key properties of 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one?
4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]cyclohexan-1-one is sourced from PubChem (CID 87313932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).