tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate

C16H26O2 — CID 89484536

IUPACtert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)CC1=CCCC(C(=O)OC(C)(C)C)=C1
InChIInChI=1S/C16H26O2/c1-15(2,3)11-12-8-7-9-13(10-12)14(17)18-16(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyKCNXUZPJMGEBQA-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate

tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 89484536) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID89484536
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nametert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)CC1=CCCC(C(=O)OC(C)(C)C)=C1
InChIInChI=1S/C16H26O2/c1-15(2,3)11-12-8-7-9-13(10-12)14(17)18-16(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyKCNXUZPJMGEBQA-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate (CID 89484536) is tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate is CC(C)(C)CC1=CCCC(C(=O)OC(C)(C)C)=C1.
What is the InChIKey of tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KCNXUZPJMGEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-15(2,3)11-12-8-7-9-13(10-12)14(17)18-16(4,5)6/h8,10H,7,9,11H2,1-6H3.
What are the key properties of tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate?
tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 89484536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).