3-bromo-4-(oxan-4-yl)butan-2-one

C9H15BrO2 — CID 88878396

IUPAC3-bromo-4-(oxan-4-yl)butan-2-one
SMILESCC(=O)C(Br)CC1CCOCC1
InChIInChI=1S/C9H15BrO2/c1-7(11)9(10)6-8-2-4-12-5-3-8/h8-9H,2-6H2,1H3
InChIKeyVUNIAXDNMWKYGJ-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.16
Rot. Bonds3

About 3-bromo-4-(oxan-4-yl)butan-2-one

3-bromo-4-(oxan-4-yl)butan-2-one (PubChem CID 88878396) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-bromo-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(oxan-4-yl)butan-2-one
PubChem CID88878396
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name3-bromo-4-(oxan-4-yl)butan-2-one
SMILESCC(=O)C(Br)CC1CCOCC1
InChIInChI=1S/C9H15BrO2/c1-7(11)9(10)6-8-2-4-12-5-3-8/h8-9H,2-6H2,1H3
InChIKeyVUNIAXDNMWKYGJ-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-bromo-4-(oxan-4-yl)butan-2-one (CID 88878396) is 3-bromo-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-bromo-4-(oxan-4-yl)butan-2-one is CC(=O)C(Br)CC1CCOCC1.
What is the InChIKey of 3-bromo-4-(oxan-4-yl)butan-2-one?
The InChIKey is VUNIAXDNMWKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-7(11)9(10)6-8-2-4-12-5-3-8/h8-9H,2-6H2,1H3.
What are the key properties of 3-bromo-4-(oxan-4-yl)butan-2-one?
3-bromo-4-(oxan-4-yl)butan-2-one has a molecular weight of 235.12 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 88878396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).