methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate

C17H24O3 — CID 11231222

IUPACmethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H24O3/c1-16(2,3)12-8-11(10-14(18)20-7)9-13(15(12)19)17(4,5)6/h8-10H,1-7H3
InChIKeyBCYNAZQEQJMPBV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.61
Rot. Bonds1

About methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate

methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate (PubChem CID 11231222) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
PubChem CID11231222
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H24O3/c1-16(2,3)12-8-11(10-14(18)20-7)9-13(15(12)19)17(4,5)6/h8-10H,1-7H3
InChIKeyBCYNAZQEQJMPBV-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The IUPAC name of methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate (CID 11231222) is methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The canonical SMILES for methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate is COC(=O)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The InChIKey is BCYNAZQEQJMPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,3)12-8-11(10-14(18)20-7)9-13(15(12)19)17(4,5)6/h8-10H,1-7H3.
What are the key properties of methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate has a molecular weight of 276.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetate is sourced from PubChem (CID 11231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).