1-bromo-5-methoxy-2,3,5-trimethylhexane

C10H21BrO — CID 123888475

IUPAC1-bromo-5-methoxy-2,3,5-trimethylhexane
SMILESCOC(C)(C)CC(C)C(C)CBr
InChIInChI=1S/C10H21BrO/c1-8(9(2)7-11)6-10(3,4)12-5/h8-9H,6-7H2,1-5H3
InChIKeyPWBVVMUKOKNINK-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.47
Rot. Bonds5

About 1-bromo-5-methoxy-2,3,5-trimethylhexane

1-bromo-5-methoxy-2,3,5-trimethylhexane (PubChem CID 123888475) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-bromo-5-methoxy-2,3,5-trimethylhexane.

Molecular Properties

Compound Name1-bromo-5-methoxy-2,3,5-trimethylhexane
PubChem CID123888475
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name1-bromo-5-methoxy-2,3,5-trimethylhexane
SMILESCOC(C)(C)CC(C)C(C)CBr
InChIInChI=1S/C10H21BrO/c1-8(9(2)7-11)6-10(3,4)12-5/h8-9H,6-7H2,1-5H3
InChIKeyPWBVVMUKOKNINK-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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 1-bromo-5-methoxy-2,3,5-trimethylhexane?
The IUPAC name of 1-bromo-5-methoxy-2,3,5-trimethylhexane (CID 123888475) is 1-bromo-5-methoxy-2,3,5-trimethylhexane.
What is the SMILES notation for 1-bromo-5-methoxy-2,3,5-trimethylhexane?
The canonical SMILES for 1-bromo-5-methoxy-2,3,5-trimethylhexane is COC(C)(C)CC(C)C(C)CBr.
What is the InChIKey of 1-bromo-5-methoxy-2,3,5-trimethylhexane?
The InChIKey is PWBVVMUKOKNINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-8(9(2)7-11)6-10(3,4)12-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-bromo-5-methoxy-2,3,5-trimethylhexane?
1-bromo-5-methoxy-2,3,5-trimethylhexane has a molecular weight of 237.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-2,3,5-trimethylhexane is sourced from PubChem (CID 123888475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).