(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one

C9H13BrO2 — CID 15706615

IUPAC(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one
SMILESCC(C)C1CC/C(=C\Br)OC1=O
InChIInChI=1S/C9H13BrO2/c1-6(2)8-4-3-7(5-10)12-9(8)11/h5-6,8H,3-4H2,1-2H3/b7-5+
InChIKeyHBUCVSCEKDOHRY-FNORWQNLSA-N
MW233.10 g/mol
LogP2.83
Rot. Bonds1

About (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one

(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one (PubChem CID 15706615) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one
PubChem CID15706615
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one
SMILESCC(C)C1CC/C(=C\Br)OC1=O
InChIInChI=1S/C9H13BrO2/c1-6(2)8-4-3-7(5-10)12-9(8)11/h5-6,8H,3-4H2,1-2H3/b7-5+
InChIKeyHBUCVSCEKDOHRY-FNORWQNLSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one?
The IUPAC name of (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one (CID 15706615) is (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one.
What is the SMILES notation for (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one?
The canonical SMILES for (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one is CC(C)C1CC/C(=C\Br)OC1=O.
What is the InChIKey of (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one?
The InChIKey is HBUCVSCEKDOHRY-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-6(2)8-4-3-7(5-10)12-9(8)11/h5-6,8H,3-4H2,1-2H3/b7-5+.
What are the key properties of (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one?
(6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one has a molecular weight of 233.10 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(bromomethylidene)-3-propan-2-yloxan-2-one is sourced from PubChem (CID 15706615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).