4-bromo-1-(3-methoxypropoxy)-3-methylpentane

C10H21BrO2 — CID 103182487

IUPAC4-bromo-1-(3-methoxypropoxy)-3-methylpentane
SMILESCOCCCOCCC(C)C(C)Br
InChIInChI=1S/C10H21BrO2/c1-9(10(2)11)5-8-13-7-4-6-12-3/h9-10H,4-8H2,1-3H3
InChIKeyIXRZUBZTJBTQGJ-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.85
Rot. Bonds8

About 4-bromo-1-(3-methoxypropoxy)-3-methylpentane

4-bromo-1-(3-methoxypropoxy)-3-methylpentane (PubChem CID 103182487) has the molecular formula C10H21BrO2 and a molecular weight of 253.18 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxypropoxy)-3-methylpentane.

Molecular Properties

Compound Name4-bromo-1-(3-methoxypropoxy)-3-methylpentane
PubChem CID103182487
Molecular FormulaC10H21BrO2
Molecular Weight253.18 g/mol
Exact Mass252.07
IUPAC Name4-bromo-1-(3-methoxypropoxy)-3-methylpentane
SMILESCOCCCOCCC(C)C(C)Br
InChIInChI=1S/C10H21BrO2/c1-9(10(2)11)5-8-13-7-4-6-12-3/h9-10H,4-8H2,1-3H3
InChIKeyIXRZUBZTJBTQGJ-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxypropoxy)-3-methylpentane?
The IUPAC name of 4-bromo-1-(3-methoxypropoxy)-3-methylpentane (CID 103182487) is 4-bromo-1-(3-methoxypropoxy)-3-methylpentane.
What is the SMILES notation for 4-bromo-1-(3-methoxypropoxy)-3-methylpentane?
The canonical SMILES for 4-bromo-1-(3-methoxypropoxy)-3-methylpentane is COCCCOCCC(C)C(C)Br.
What is the InChIKey of 4-bromo-1-(3-methoxypropoxy)-3-methylpentane?
The InChIKey is IXRZUBZTJBTQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2/c1-9(10(2)11)5-8-13-7-4-6-12-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-bromo-1-(3-methoxypropoxy)-3-methylpentane?
4-bromo-1-(3-methoxypropoxy)-3-methylpentane has a molecular weight of 253.18 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxypropoxy)-3-methylpentane is sourced from PubChem (CID 103182487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).