1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene

C14H21BrO — CID 104650718

IUPAC1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
SMILESCOCCCCC(CBr)c1ccccc1C
InChIInChI=1S/C14H21BrO/c1-12-7-3-4-9-14(12)13(11-15)8-5-6-10-16-2/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3
InChIKeyVYIUNHVVLRHGPJ-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.29
Rot. Bonds7

About 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene

1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene (PubChem CID 104650718) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
PubChem CID104650718
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
SMILESCOCCCCC(CBr)c1ccccc1C
InChIInChI=1S/C14H21BrO/c1-12-7-3-4-9-14(12)13(11-15)8-5-6-10-16-2/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3
InChIKeyVYIUNHVVLRHGPJ-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene (CID 104650718) is 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene is COCCCCC(CBr)c1ccccc1C.
What is the InChIKey of 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene?
The InChIKey is VYIUNHVVLRHGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-12-7-3-4-9-14(12)13(11-15)8-5-6-10-16-2/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3.
What are the key properties of 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene?
1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene has a molecular weight of 285.22 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene is sourced from PubChem (CID 104650718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).