4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane

C10H19BrO2 — CID 65004630

IUPAC4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO2/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyKXRZJNIHJGMRSZ-UHFFFAOYSA-N
MW251.16 g/mol
LogP2.60
Rot. Bonds4

About 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane

4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane (PubChem CID 65004630) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
PubChem CID65004630
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO2/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyKXRZJNIHJGMRSZ-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 65007526
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-(bromomethyl)-4-(prop-2-enoxymethyl)oxane
CID 65004533
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
1,1-bis(propan-2-yloxymethyl)cyclobutane
CID 141062345
1-(bromomethyl)-1-(4-methylpentan-2-yloxymethyl)cyclopropane
CID 65008912
1-ethyl-1-(propan-2-yloxymethyl)cyclopropane
CID 157344699
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
4-(bromomethyl)-4-[(2-methylcyclohexyl)oxymethyl]oxane
CID 65004580
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
CID 106734558

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane (CID 65004630) is 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane is CC(C)OCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane?
The InChIKey is KXRZJNIHJGMRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane?
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane has a molecular weight of 251.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane is sourced from PubChem (CID 65004630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).