2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran

C10H15BrO — CID 79322557

IUPAC2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran
SMILESCC/C(=C\C1CCC=CO1)CBr
InChIInChI=1S/C10H15BrO/c1-2-9(8-11)7-10-5-3-4-6-12-10/h4,6-7,10H,2-3,5,8H2,1H3/b9-7+
InChIKeyPWTLWFOWGJBBSC-VQHVLOKHSA-N
MW231.13 g/mol
LogP3.41
Rot. Bonds3

About 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran

2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran (PubChem CID 79322557) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran
PubChem CID79322557
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran
SMILESCC/C(=C\C1CCC=CO1)CBr
InChIInChI=1S/C10H15BrO/c1-2-9(8-11)7-10-5-3-4-6-12-10/h4,6-7,10H,2-3,5,8H2,1H3/b9-7+
InChIKeyPWTLWFOWGJBBSC-VQHVLOKHSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran (CID 79322557) is 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran is CC/C(=C\C1CCC=CO1)CBr.
What is the InChIKey of 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran?
The InChIKey is PWTLWFOWGJBBSC-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15BrO/c1-2-9(8-11)7-10-5-3-4-6-12-10/h4,6-7,10H,2-3,5,8H2,1H3/b9-7+.
What are the key properties of 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran?
2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran has a molecular weight of 231.13 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 79322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).