1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene

C15H23Cl — CID 67941557

IUPAC1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
SMILESCC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H23Cl/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-8,10H,9H2,1-6H3
InChIKeyVEIUPLAJJKRDCI-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.46
Rot. Bonds

About 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene

1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene (PubChem CID 67941557) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
PubChem CID67941557
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
SMILESCC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H23Cl/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-8,10H,9H2,1-6H3
InChIKeyVEIUPLAJJKRDCI-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene?
The IUPAC name of 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene (CID 67941557) is 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene.
What is the SMILES notation for 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene?
The canonical SMILES for 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene is CC(C)(C)C1=CC(=CCl)C=C(C(C)(C)C)C1.
What is the InChIKey of 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene?
The InChIKey is VEIUPLAJJKRDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-8,10H,9H2,1-6H3.
What are the key properties of 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene?
1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene has a molecular weight of 238.80 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene is sourced from PubChem (CID 67941557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).