(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one

C10H15BrO2 — CID 15706619

IUPAC(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one
SMILESC/C(Br)=C1/CCC(C(C)C)C(=O)O1
InChIInChI=1S/C10H15BrO2/c1-6(2)8-4-5-9(7(3)11)13-10(8)12/h6,8H,4-5H2,1-3H3/b9-7+
InChIKeyZAMIZDLDSUXLBT-VQHVLOKHSA-N
MW247.13 g/mol
LogP3.22
Rot. Bonds1

About (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one

(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one (PubChem CID 15706619) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one
PubChem CID15706619
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one
SMILESC/C(Br)=C1/CCC(C(C)C)C(=O)O1
InChIInChI=1S/C10H15BrO2/c1-6(2)8-4-5-9(7(3)11)13-10(8)12/h6,8H,4-5H2,1-3H3/b9-7+
InChIKeyZAMIZDLDSUXLBT-VQHVLOKHSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one?
The IUPAC name of (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one (CID 15706619) is (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one.
What is the SMILES notation for (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one?
The canonical SMILES for (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one is C/C(Br)=C1/CCC(C(C)C)C(=O)O1.
What is the InChIKey of (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one?
The InChIKey is ZAMIZDLDSUXLBT-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-6(2)8-4-5-9(7(3)11)13-10(8)12/h6,8H,4-5H2,1-3H3/b9-7+.
What are the key properties of (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one?
(6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one has a molecular weight of 247.13 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-bromoethylidene)-3-propan-2-yloxan-2-one is sourced from PubChem (CID 15706619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).