tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

C12H17BrO2 — CID 139918296

IUPACtert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(Br)=C1
InChIInChI=1S/C12H17BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyGDFTUCSJTXXSBH-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate

tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918296) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918296
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Nametert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(Br)=C1
InChIInChI=1S/C12H17BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyGDFTUCSJTXXSBH-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl 4-bromo-2-methylbenzoate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918296) is tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is CC1=C(C(=O)OC(C)(C)C)CCC(Br)=C1.
What is the InChIKey of tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GDFTUCSJTXXSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate?
tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 273.17 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).