3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane

C10H21BrO — CID 112592442

IUPAC3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESCCC(CBr)CCOC(C)(C)C
InChIInChI=1S/C10H21BrO/c1-5-9(8-11)6-7-12-10(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLSXPIOIZQAWFFV-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.61
Rot. Bonds5

About 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane

3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane (PubChem CID 112592442) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane
PubChem CID112592442
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESCCC(CBr)CCOC(C)(C)C
InChIInChI=1S/C10H21BrO/c1-5-9(8-11)6-7-12-10(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLSXPIOIZQAWFFV-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane?
The IUPAC name of 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane (CID 112592442) is 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane?
The canonical SMILES for 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane is CCC(CBr)CCOC(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane?
The InChIKey is LSXPIOIZQAWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-5-9(8-11)6-7-12-10(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane?
3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane has a molecular weight of 237.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-methylpropan-2-yl)oxy]pentane is sourced from PubChem (CID 112592442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).