3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane

C15H27BrO2 — CID 62108344

IUPAC3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane
SMILESCCCC1CCC(CBr)(OCC2CCOC2)CC1
InChIInChI=1S/C15H27BrO2/c1-2-3-13-4-7-15(12-16,8-5-13)18-11-14-6-9-17-10-14/h13-14H,2-12H2,1H3
InChIKeyIFJWHIYNFBBOPS-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.16
Rot. Bonds6

About 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane

3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane (PubChem CID 62108344) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane.

Molecular Properties

Compound Name3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane
PubChem CID62108344
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane
SMILESCCCC1CCC(CBr)(OCC2CCOC2)CC1
InChIInChI=1S/C15H27BrO2/c1-2-3-13-4-7-15(12-16,8-5-13)18-11-14-6-9-17-10-14/h13-14H,2-12H2,1H3
InChIKeyIFJWHIYNFBBOPS-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.16
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-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane?
The IUPAC name of 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane (CID 62108344) is 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane.
What is the SMILES notation for 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane?
The canonical SMILES for 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane is CCCC1CCC(CBr)(OCC2CCOC2)CC1.
What is the InChIKey of 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane?
The InChIKey is IFJWHIYNFBBOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-2-3-13-4-7-15(12-16,8-5-13)18-11-14-6-9-17-10-14/h13-14H,2-12H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane?
3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane has a molecular weight of 319.28 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)-4-propylcyclohexyl]oxymethyl]oxolane is sourced from PubChem (CID 62108344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).