3-(1-bromobutyl)oxolane

C8H15BrO — CID 83051784

IUPAC3-(1-bromobutyl)oxolane
SMILESCCCC(Br)C1CCOC1
InChIInChI=1S/C8H15BrO/c1-2-3-8(9)7-4-5-10-6-7/h7-8H,2-6H2,1H3
InChIKeyPCQMHXDZEHYJLX-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.59
Rot. Bonds3

About 3-(1-bromobutyl)oxolane

3-(1-bromobutyl)oxolane (PubChem CID 83051784) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 3-(1-bromobutyl)oxolane.

Molecular Properties

Compound Name3-(1-bromobutyl)oxolane
PubChem CID83051784
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name3-(1-bromobutyl)oxolane
SMILESCCCC(Br)C1CCOC1
InChIInChI=1S/C8H15BrO/c1-2-3-8(9)7-4-5-10-6-7/h7-8H,2-6H2,1H3
InChIKeyPCQMHXDZEHYJLX-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-heptan-4-yloxolane
CID 162375259
1-(oxolan-3-yl)butan-1-amine
CID 63564938
1-(oxolan-3-yl)-2-propylpentan-1-ol
CID 115798272
1-(oxolan-3-yl)butan-1-amine;hydrate
CID 174673469
N-[1-(oxolan-3-yl)ethyl]hexan-3-amine
CID 115888979
3-(oxolan-3-yl)hexanenitrile
CID 142587151
4-(1-bromobutyl)-1,1-dimethylcyclohexane
CID 83050942
4-hexan-3-yloxane
CID 118974929
3-butan-2-yloxolane;ethane
CID 143988733
(3R)-3-[(1S)-1-fluoropropyl]oxolane
CID 154655865
2-methoxy-N-methyl-1-(oxolan-3-yl)pentan-1-amine
CID 116718856
N-ethyl-1-(oxolan-3-yl)pentan-1-amine
CID 65330630

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromobutyl)oxolane?
The IUPAC name of 3-(1-bromobutyl)oxolane (CID 83051784) is 3-(1-bromobutyl)oxolane.
What is the SMILES notation for 3-(1-bromobutyl)oxolane?
The canonical SMILES for 3-(1-bromobutyl)oxolane is CCCC(Br)C1CCOC1.
What is the InChIKey of 3-(1-bromobutyl)oxolane?
The InChIKey is PCQMHXDZEHYJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-3-8(9)7-4-5-10-6-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-(1-bromobutyl)oxolane?
3-(1-bromobutyl)oxolane has a molecular weight of 207.11 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromobutyl)oxolane is sourced from PubChem (CID 83051784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).