3-[(2-bromocycloheptyl)oxymethyl]oxolane

C12H21BrO2 — CID 62110425

IUPAC3-[(2-bromocycloheptyl)oxymethyl]oxolane
SMILESBrC1CCCCCC1OCC1CCOC1
InChIInChI=1S/C12H21BrO2/c13-11-4-2-1-3-5-12(11)15-9-10-6-7-14-8-10/h10-12H,1-9H2
InChIKeyUKKXOFCELLRUED-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.14
Rot. Bonds3

About 3-[(2-bromocycloheptyl)oxymethyl]oxolane

3-[(2-bromocycloheptyl)oxymethyl]oxolane (PubChem CID 62110425) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-[(2-bromocycloheptyl)oxymethyl]oxolane.

Molecular Properties

Compound Name3-[(2-bromocycloheptyl)oxymethyl]oxolane
PubChem CID62110425
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-[(2-bromocycloheptyl)oxymethyl]oxolane
SMILESBrC1CCCCCC1OCC1CCOC1
InChIInChI=1S/C12H21BrO2/c13-11-4-2-1-3-5-12(11)15-9-10-6-7-14-8-10/h10-12H,1-9H2
InChIKeyUKKXOFCELLRUED-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.14
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-[(2-bromocycloheptyl)oxymethyl]oxolane?
The IUPAC name of 3-[(2-bromocycloheptyl)oxymethyl]oxolane (CID 62110425) is 3-[(2-bromocycloheptyl)oxymethyl]oxolane.
What is the SMILES notation for 3-[(2-bromocycloheptyl)oxymethyl]oxolane?
The canonical SMILES for 3-[(2-bromocycloheptyl)oxymethyl]oxolane is BrC1CCCCCC1OCC1CCOC1.
What is the InChIKey of 3-[(2-bromocycloheptyl)oxymethyl]oxolane?
The InChIKey is UKKXOFCELLRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c13-11-4-2-1-3-5-12(11)15-9-10-6-7-14-8-10/h10-12H,1-9H2.
What are the key properties of 3-[(2-bromocycloheptyl)oxymethyl]oxolane?
3-[(2-bromocycloheptyl)oxymethyl]oxolane has a molecular weight of 277.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromocycloheptyl)oxymethyl]oxolane is sourced from PubChem (CID 62110425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).