2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate

C17H28O2 — CID 89484537

IUPAC2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CC(CC(C)(C)C)=CCC1
InChIInChI=1S/C17H28O2/c1-7-17(5,6)19-15(18)14-10-8-9-13(11-14)12-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3
InChIKeyKWLUVZPDGJDZOP-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds4

About 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate

2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 89484537) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID89484537
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCC(C)(C)OC(=O)C1=CC(CC(C)(C)C)=CCC1
InChIInChI=1S/C17H28O2/c1-7-17(5,6)19-15(18)14-10-8-9-13(11-14)12-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3
InChIKeyKWLUVZPDGJDZOP-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate 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 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate (CID 89484537) is 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate is CCC(C)(C)OC(=O)C1=CC(CC(C)(C)C)=CCC1.
What is the InChIKey of 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KWLUVZPDGJDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-17(5,6)19-15(18)14-10-8-9-13(11-14)12-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 89484537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).