(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one

C8H11BrO2 — CID 10082140

IUPAC(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one
SMILESCC1(C)CC(=O)O/C(=C/Br)C1
InChIInChI=1S/C8H11BrO2/c1-8(2)3-6(5-9)11-7(10)4-8/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJFSMJDXEJHZQBD-AATRIKPKSA-N
MW219.08 g/mol
LogP2.59
Rot. Bonds

About (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one

(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one (PubChem CID 10082140) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one.

Molecular Properties

Compound Name(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one
PubChem CID10082140
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one
SMILESCC1(C)CC(=O)O/C(=C/Br)C1
InChIInChI=1S/C8H11BrO2/c1-8(2)3-6(5-9)11-7(10)4-8/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJFSMJDXEJHZQBD-AATRIKPKSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one?
The IUPAC name of (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one (CID 10082140) is (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one.
What is the SMILES notation for (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one?
The canonical SMILES for (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one is CC1(C)CC(=O)O/C(=C/Br)C1.
What is the InChIKey of (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one?
The InChIKey is JFSMJDXEJHZQBD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-8(2)3-6(5-9)11-7(10)4-8/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one?
(6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one has a molecular weight of 219.08 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(bromomethylidene)-4,4-dimethyloxan-2-one is sourced from PubChem (CID 10082140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).