methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate

C16H19BrO3 — CID 46862899

IUPACmethyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate
SMILESC=C(Br)CCC(=O)C(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19BrO3/c1-12(17)9-10-14(18)16(2,15(19)20-3)11-13-7-5-4-6-8-13/h4-8H,1,9-11H2,2-3H3
InChIKeyKCVXYPARNDGWOU-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.67
Rot. Bonds7

About methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate

methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate (PubChem CID 46862899) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate
PubChem CID46862899
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Namemethyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate
SMILESC=C(Br)CCC(=O)C(C)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19BrO3/c1-12(17)9-10-14(18)16(2,15(19)20-3)11-13-7-5-4-6-8-13/h4-8H,1,9-11H2,2-3H3
InChIKeyKCVXYPARNDGWOU-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate?
The IUPAC name of methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate (CID 46862899) is methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate.
What is the SMILES notation for methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate?
The canonical SMILES for methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate is C=C(Br)CCC(=O)C(C)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate?
The InChIKey is KCVXYPARNDGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-12(17)9-10-14(18)16(2,15(19)20-3)11-13-7-5-4-6-8-13/h4-8H,1,9-11H2,2-3H3.
What are the key properties of methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate?
methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate has a molecular weight of 339.23 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-bromo-2-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 46862899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).