4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one

C13H22O2 — CID 76951406

IUPAC4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
SMILESCCOC=C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O2/c1-5-15-9-10-8-11(13(2,3)4)6-7-12(10)14/h9,11H,5-8H2,1-4H3
InChIKeyCIBCWQKMEUFPAA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one

4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one (PubChem CID 76951406) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
PubChem CID76951406
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
SMILESCCOC=C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O2/c1-5-15-9-10-8-11(13(2,3)4)6-7-12(10)14/h9,11H,5-8H2,1-4H3
InChIKeyCIBCWQKMEUFPAA-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one (CID 76951406) is 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one is CCOC=C1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one?
The InChIKey is CIBCWQKMEUFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-9-10-8-11(13(2,3)4)6-7-12(10)14/h9,11H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one?
4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 76951406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).