tert-butyl cyclohexa-1,3-diene-1-carboxylate

C11H16O2 — CID 23049697

IUPACtert-butyl cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyAEACSOKFIFFIBQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl cyclohexa-1,3-diene-1-carboxylate

tert-butyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 23049697) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is tert-butyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID23049697
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nametert-butyl cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3
InChIKeyAEACSOKFIFFIBQ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 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 tert-butyl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl cyclohexa-1,3-diene-1-carboxylate (CID 23049697) is tert-butyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl cyclohexa-1,3-diene-1-carboxylate is CC(C)(C)OC(=O)C1=CC=CCC1.
What is the InChIKey of tert-butyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AEACSOKFIFFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-5,7H,6,8H2,1-3H3.
What are the key properties of tert-butyl cyclohexa-1,3-diene-1-carboxylate?
tert-butyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 23049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).