3-[2-(bromomethyl)but-1-enyl]oxolane

C9H15BrO — CID 115278036

IUPAC3-[2-(bromomethyl)but-1-enyl]oxolane
SMILESCCC(=CC1CCOC1)CBr
InChIInChI=1S/C9H15BrO/c1-2-8(6-10)5-9-3-4-11-7-9/h5,9H,2-4,6-7H2,1H3
InChIKeyWLRPAGCLYGQFGR-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.75
Rot. Bonds3

About 3-[2-(bromomethyl)but-1-enyl]oxolane

3-[2-(bromomethyl)but-1-enyl]oxolane (PubChem CID 115278036) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 3-[2-(bromomethyl)but-1-enyl]oxolane.

Molecular Properties

Compound Name3-[2-(bromomethyl)but-1-enyl]oxolane
PubChem CID115278036
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name3-[2-(bromomethyl)but-1-enyl]oxolane
SMILESCCC(=CC1CCOC1)CBr
InChIInChI=1S/C9H15BrO/c1-2-8(6-10)5-9-3-4-11-7-9/h5,9H,2-4,6-7H2,1H3
InChIKeyWLRPAGCLYGQFGR-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.75
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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Related Compounds

N-methyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 115278072
(2Z)-N-ethyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79329656
N-ethyl-2-(oxan-3-ylmethylidene)butan-1-amine
CID 115278079
N-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
CID 79329418
(2E)-3-methyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79323519
ethane;oxolane-3-carbaldehyde
CID 142909173
4-[2-(bromomethyl)-3-methylbut-1-enyl]oxane
CID 79323809
N,3-dimethyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 115278117
3-methyl-4-(oxolan-3-yl)-N-propylbut-3-en-2-amine
CID 103093573
2-[(E)-2-(bromomethyl)but-1-enyl]-3,4-dihydro-2H-pyran
CID 79322557
3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
CID 79323120
3-pentan-3-yloxan-4-ol
CID 106471344

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)but-1-enyl]oxolane?
The IUPAC name of 3-[2-(bromomethyl)but-1-enyl]oxolane (CID 115278036) is 3-[2-(bromomethyl)but-1-enyl]oxolane.
What is the SMILES notation for 3-[2-(bromomethyl)but-1-enyl]oxolane?
The canonical SMILES for 3-[2-(bromomethyl)but-1-enyl]oxolane is CCC(=CC1CCOC1)CBr.
What is the InChIKey of 3-[2-(bromomethyl)but-1-enyl]oxolane?
The InChIKey is WLRPAGCLYGQFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c1-2-8(6-10)5-9-3-4-11-7-9/h5,9H,2-4,6-7H2,1H3.
What are the key properties of 3-[2-(bromomethyl)but-1-enyl]oxolane?
3-[2-(bromomethyl)but-1-enyl]oxolane has a molecular weight of 219.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)but-1-enyl]oxolane is sourced from PubChem (CID 115278036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).