4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one

C19H28O2 — CID 162406553

IUPAC4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H28O2/c1-9-10-11-21-19(8)12-14(17(2,3)4)16(20)15(13-19)18(5,6)7/h10,12-13H,1,11H2,2-8H3
InChIKeyAICRBXWIELPBHK-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.63
Rot. Bonds3

About 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one

4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 162406553) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one
PubChem CID162406553
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one
SMILESC=C=CCOC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H28O2/c1-9-10-11-21-19(8)12-14(17(2,3)4)16(20)15(13-19)18(5,6)7/h10,12-13H,1,11H2,2-8H3
InChIKeyAICRBXWIELPBHK-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one (CID 162406553) is 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one is C=C=CCOC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is AICRBXWIELPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-9-10-11-21-19(8)12-14(17(2,3)4)16(20)15(13-19)18(5,6)7/h10,12-13H,1,11H2,2-8H3.
What are the key properties of 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one?
4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-2,3-dienoxy-2,6-ditert-butyl-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).