tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate

C15H23ClO2 — CID 139918254

IUPACtert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1
InChIInChI=1S/C15H23ClO2/c1-14(2,3)12-9-10(16)7-8-11(12)13(17)18-15(4,5)6/h9H,7-8H2,1-6H3
InChIKeyNLWLGPAFOVHOIN-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate

tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918254) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
PubChem CID139918254
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Nametert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1
InChIInChI=1S/C15H23ClO2/c1-14(2,3)12-9-10(16)7-8-11(12)13(17)18-15(4,5)6/h9H,7-8H2,1-6H3
InChIKeyNLWLGPAFOVHOIN-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918336
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Tert-butyl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
CID 89484536
2-Methylbutan-2-yl 3-(2,2-dimethylpropyl)cyclohexa-1,3-diene-1-carboxylate
CID 89484537
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253
Tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918307
Tert-butyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918311
Methyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918315
Ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317
Ethyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
CID 139918321
Propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate (CID 139918254) is tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate is CC(C)(C)OC(=O)C1=C(C(C)(C)C)C=C(Cl)CC1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NLWLGPAFOVHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-14(2,3)12-9-10(16)7-8-11(12)13(17)18-15(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate?
tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 270.80 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).