1-bromo-5-methoxypentane

C6H13BrO — CID 542342

IUPAC1-bromo-5-methoxypentane
SMILESCOCCCCCBr
InChIInChI=1S/C6H13BrO/c1-8-6-4-2-3-5-7/h2-6H2,1H3
InChIKeyRGZWCZXZKRRAHL-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.20
Rot. Bonds5

About 1-bromo-5-methoxypentane

1-bromo-5-methoxypentane (PubChem CID 542342) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 1-bromo-5-methoxypentane.

Molecular Properties

Compound Name1-bromo-5-methoxypentane
PubChem CID542342
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name1-bromo-5-methoxypentane
SMILESCOCCCCCBr
InChIInChI=1S/C6H13BrO/c1-8-6-4-2-3-5-7/h2-6H2,1H3
InChIKeyRGZWCZXZKRRAHL-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-methoxybutane
CID 521168
1-Bromo-3-methoxypropane
CID 524551
1-Bromo-4-ethoxybutane
CID 6427573
1-Bromo-6-methoxyhexane
CID 13034043
Hexane, 1-bromo-2-methoxy
CID 524002
3-Bromo-1-methoxybutane
CID 23511183
1-Bromo-5-methoxy-3-methylpentane
CID 65441023
Hexane, 2-bromo-1-methoxy
CID 524006
1-Bromo-5-methoxy-2-methylpentane
CID 64672560
1-(Bromomethoxy)pentane
CID 14771606
2-Bromo-1-methoxybutane
CID 523992
Pentane, 1-bromo-2-methoxy
CID 524015

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxypentane?
The IUPAC name of 1-bromo-5-methoxypentane (CID 542342) is 1-bromo-5-methoxypentane.
What is the SMILES notation for 1-bromo-5-methoxypentane?
The canonical SMILES for 1-bromo-5-methoxypentane is COCCCCCBr.
What is the InChIKey of 1-bromo-5-methoxypentane?
The InChIKey is RGZWCZXZKRRAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-8-6-4-2-3-5-7/h2-6H2,1H3.
What are the key properties of 1-bromo-5-methoxypentane?
1-bromo-5-methoxypentane has a molecular weight of 181.07 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxypentane is sourced from PubChem (CID 542342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).