methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate

C11H15BrO2 — CID 139430776

IUPACmethyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate
SMILESCOC(=O)/C1=C/C/C=C(/Br)CC(C)C1
InChIInChI=1S/C11H15BrO2/c1-8-6-9(11(13)14-2)4-3-5-10(12)7-8/h4-5,8H,3,6-7H2,1-2H3/b9-4+,10-5+
InChIKeyCNBKFDALOWAFTO-LUZURFALSA-N
MW259.14 g/mol
LogP3.18
Rot. Bonds1

About methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate

methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate (PubChem CID 139430776) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate
PubChem CID139430776
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Namemethyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate
SMILESCOC(=O)/C1=C/C/C=C(/Br)CC(C)C1
InChIInChI=1S/C11H15BrO2/c1-8-6-9(11(13)14-2)4-3-5-10(12)7-8/h4-5,8H,3,6-7H2,1-2H3/b9-4+,10-5+
InChIKeyCNBKFDALOWAFTO-LUZURFALSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate?
The IUPAC name of methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate (CID 139430776) is methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate is COC(=O)/C1=C/C/C=C(/Br)CC(C)C1.
What is the InChIKey of methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate?
The InChIKey is CNBKFDALOWAFTO-LUZURFALSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-8-6-9(11(13)14-2)4-3-5-10(12)7-8/h4-5,8H,3,6-7H2,1-2H3/b9-4+,10-5+.
What are the key properties of methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate?
methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate has a molecular weight of 259.14 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate is sourced from PubChem (CID 139430776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).