3-(bromomethyl)-3-ethyl-1-methoxypentane

C9H19BrO — CID 66048497

IUPAC3-(bromomethyl)-3-ethyl-1-methoxypentane
SMILESCCC(CC)(CBr)CCOC
InChIInChI=1S/C9H19BrO/c1-4-9(5-2,8-10)6-7-11-3/h4-8H2,1-3H3
InChIKeyZAENVTSYWZGCOA-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds6

About 3-(bromomethyl)-3-ethyl-1-methoxypentane

3-(bromomethyl)-3-ethyl-1-methoxypentane (PubChem CID 66048497) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-(bromomethyl)-3-ethyl-1-methoxypentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-ethyl-1-methoxypentane
PubChem CID66048497
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name3-(bromomethyl)-3-ethyl-1-methoxypentane
SMILESCCC(CC)(CBr)CCOC
InChIInChI=1S/C9H19BrO/c1-4-9(5-2,8-10)6-7-11-3/h4-8H2,1-3H3
InChIKeyZAENVTSYWZGCOA-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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)-3-ethyl-1-methoxypentane?
The IUPAC name of 3-(bromomethyl)-3-ethyl-1-methoxypentane (CID 66048497) is 3-(bromomethyl)-3-ethyl-1-methoxypentane.
What is the SMILES notation for 3-(bromomethyl)-3-ethyl-1-methoxypentane?
The canonical SMILES for 3-(bromomethyl)-3-ethyl-1-methoxypentane is CCC(CC)(CBr)CCOC.
What is the InChIKey of 3-(bromomethyl)-3-ethyl-1-methoxypentane?
The InChIKey is ZAENVTSYWZGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-9(5-2,8-10)6-7-11-3/h4-8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-ethyl-1-methoxypentane?
3-(bromomethyl)-3-ethyl-1-methoxypentane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-ethyl-1-methoxypentane is sourced from PubChem (CID 66048497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).