(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C17H23BrO2 — CID 20508325

IUPAC(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCc1ccc(Br)c(C)c1COC(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H23BrO2/c1-10-7-8-13(18)11(2)12(10)9-20-15(19)14-16(3,4)17(14,5)6/h7-8,14H,9H2,1-6H3
InChIKeyFFGZLLGVUVGLLE-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.79
Rot. Bonds3

About (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 20508325) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID20508325
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCc1ccc(Br)c(C)c1COC(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H23BrO2/c1-10-7-8-13(18)11(2)12(10)9-20-15(19)14-16(3,4)17(14,5)6/h7-8,14H,9H2,1-6H3
InChIKeyFFGZLLGVUVGLLE-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 13135245
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
1-bromo-3-(bromomethyl)-2,4-dimethylbenzene
CID 131618742
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
4-bromo-2-(methoxymethyl)-3-methylphenol
CID 21099368
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88702546
(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70485563
[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 14181900
(2-chloro-3-pyridinyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11437090
1,2-dibromo-3-(chloromethyl)-4-methylbenzene
CID 171002958
6-bromo-2-(2-hydroxyethyl)-3-methylphenol
CID 117333496

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 20508325) is (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is Cc1ccc(Br)c(C)c1COC(=O)C1C(C)(C)C1(C)C.
What is the InChIKey of (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is FFGZLLGVUVGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-10-7-8-13(18)11(2)12(10)9-20-15(19)14-16(3,4)17(14,5)6/h7-8,14H,9H2,1-6H3.
What are the key properties of (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
(3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethylphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 20508325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).