(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate

C15H17Br5O2 — CID 154991373

IUPAC(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C15H17Br5O2/c1-14(2,3)15(4,5)13(21)22-6-7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3
InChIKeyDMYMVMWZCFQWHO-UHFFFAOYSA-N
MW628.82 g/mol
LogP7.61
Rot. Bonds3

About (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate

(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate (PubChem CID 154991373) has the molecular formula C15H17Br5O2 and a molecular weight of 628.82 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate
PubChem CID154991373
Molecular FormulaC15H17Br5O2
Molecular Weight628.82 g/mol
Exact Mass623.71
IUPAC Name(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C15H17Br5O2/c1-14(2,3)15(4,5)13(21)22-6-7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3
InChIKeyDMYMVMWZCFQWHO-UHFFFAOYSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate (CID 154991373) is (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate?
The InChIKey is DMYMVMWZCFQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br5O2/c1-14(2,3)15(4,5)13(21)22-6-7-8(16)10(18)12(20)11(19)9(7)17/h6H2,1-5H3.
What are the key properties of (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate?
(2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate has a molecular weight of 628.82 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl)methyl 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 154991373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).