2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

C24H31ClO2 — CID 54579897

IUPAC2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(Cl)C1=O
InChIInChI=1S/C24H31ClO2/c1-22(2,3)16-10-14(11-17(20(16)26)23(4,5)6)15-12-18(24(7,8)9)21(27)19(25)13-15/h10-13H,1-9H3
InChIKeyBTAWLOMDHNZVPX-UHFFFAOYSA-N
MW386.96 g/mol
LogP6.49
Rot. Bonds

About 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one (PubChem CID 54579897) has the molecular formula C24H31ClO2 and a molecular weight of 386.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
PubChem CID54579897
Molecular FormulaC24H31ClO2
Molecular Weight386.96 g/mol
Exact Mass386.20
IUPAC Name2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(Cl)C1=O
InChIInChI=1S/C24H31ClO2/c1-22(2,3)16-10-14(11-17(20(16)26)23(4,5)6)15-12-18(24(7,8)9)21(27)19(25)13-15/h10-13H,1-9H3
InChIKeyBTAWLOMDHNZVPX-UHFFFAOYSA-N
XLogP6.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.96
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one (CID 54579897) is 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(Cl)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is BTAWLOMDHNZVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO2/c1-22(2,3)16-10-14(11-17(20(16)26)23(4,5)6)15-12-18(24(7,8)9)21(27)19(25)13-15/h10-13H,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 386.96 g/mol, XLogP of 6.49, 0 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-(3-tert-butyl-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 54579897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).