2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one

C16H24O2 — CID 10966861

IUPAC2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
SMILESCOC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-18-7)9-13(14(12)17)16(4,5)6/h8-10H,1-7H3
InChIKeyUKYDGPJEHLNYFS-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds1

About 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 10966861) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
PubChem CID10966861
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
SMILESCOC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-18-7)9-13(14(12)17)16(4,5)6/h8-10H,1-7H3
InChIKeyUKYDGPJEHLNYFS-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one (CID 10966861) is 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one is COC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is UKYDGPJEHLNYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-18-7)9-13(14(12)17)16(4,5)6/h8-10H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10966861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).