1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene

C14H21BrO — CID 116500337

IUPAC1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
SMILESCOCCC(C)C(CBr)c1cccc(C)c1
InChIInChI=1S/C14H21BrO/c1-11-5-4-6-13(9-11)14(10-15)12(2)7-8-16-3/h4-6,9,12,14H,7-8,10H2,1-3H3
InChIKeyXCFREIYFCBXMMI-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.15
Rot. Bonds6

About 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene

1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene (PubChem CID 116500337) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
PubChem CID116500337
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
SMILESCOCCC(C)C(CBr)c1cccc(C)c1
InChIInChI=1S/C14H21BrO/c1-11-5-4-6-13(9-11)14(10-15)12(2)7-8-16-3/h4-6,9,12,14H,7-8,10H2,1-3H3
InChIKeyXCFREIYFCBXMMI-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
CID 116500349
1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500336
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
CID 63474054
3-(3-methylphenyl)pentan-2-ol
CID 130543430

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene?
The IUPAC name of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene (CID 116500337) is 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene is COCCC(C)C(CBr)c1cccc(C)c1.
What is the InChIKey of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene?
The InChIKey is XCFREIYFCBXMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-11-5-4-6-13(9-11)14(10-15)12(2)7-8-16-3/h4-6,9,12,14H,7-8,10H2,1-3H3.
What are the key properties of 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene?
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene has a molecular weight of 285.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene is sourced from PubChem (CID 116500337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).