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

C15H21ClO — CID 11821091

IUPAC2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H21ClO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9H,1-6H3
InChIKeyBYHNERCEEAXCJJ-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.64
Rot. Bonds

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

2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 11821091) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one
PubChem CID11821091
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H21ClO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9H,1-6H3
InChIKeyBYHNERCEEAXCJJ-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one (CID 11821091) is 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is BYHNERCEEAXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 252.78 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(chloromethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11821091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).