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

C23H38OS — CID 11142997

IUPAC2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H38OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)21(24)20(16-18)23(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeySOGUXYLMHSPNEV-UHFFFAOYSA-N
MW362.62 g/mol
LogP7.49
Rot. Bonds8

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

2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 11142997) has the molecular formula C23H38OS and a molecular weight of 362.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one
PubChem CID11142997
Molecular FormulaC23H38OS
Molecular Weight362.62 g/mol
Exact Mass362.26
IUPAC Name2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C23H38OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)21(24)20(16-18)23(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeySOGUXYLMHSPNEV-UHFFFAOYSA-N
XLogP7.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one (CID 11142997) is 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one is CCCCCCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is SOGUXYLMHSPNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)21(24)20(16-18)23(5,6)7/h15-17H,8-14H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 362.62 g/mol, XLogP of 7.49, 8 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-(octylsulfanylmethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11142997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).