1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane

C8H17BrO2 — CID 75406718

IUPAC1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane
SMILESCOC[C@H](C)OCCCCBr
InChIInChI=1S/C8H17BrO2/c1-8(7-10-2)11-6-4-3-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySSWUFSWJBJVLIJ-QMMMGPOBSA-N
MW225.13 g/mol
LogP2.21
Rot. Bonds7

About 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane

1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane (PubChem CID 75406718) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane.

Molecular Properties

Compound Name1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane
PubChem CID75406718
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Name1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane
SMILESCOC[C@H](C)OCCCCBr
InChIInChI=1S/C8H17BrO2/c1-8(7-10-2)11-6-4-3-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySSWUFSWJBJVLIJ-QMMMGPOBSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 52.21
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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Related Compounds

1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 140766817
2-(2-fluoroethoxy)-1-methoxypropane
CID 175717335
6-bromo-N-(1-methoxypropan-2-yl)hexan-1-amine
CID 107844567
1-bromo-8-(1-ethoxyethoxy)octane
CID 12607748
1,2-dimethoxypropane;holmium
CID 175853773
5-bromopentyl 3-methoxy-2-methylpropanoate
CID 174268328
2-(chloromethoxy)-1-methoxypropane
CID 79529090
1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]-3-methylbutane
CID 140766822
(2R)-1,5-dibromo-2-methylpentane
CID 10243526
2-(5-bromopentoxy)propanoic acid
CID 54133516
methane;1-methoxy-2-(2-methoxypropoxy)propane
CID 161499840
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane?
The IUPAC name of 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane (CID 75406718) is 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane.
What is the SMILES notation for 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane?
The canonical SMILES for 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane is COC[C@H](C)OCCCCBr.
What is the InChIKey of 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane?
The InChIKey is SSWUFSWJBJVLIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17BrO2/c1-8(7-10-2)11-6-4-3-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane?
1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane has a molecular weight of 225.13 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2S)-1-methoxypropan-2-yl]oxybutane is sourced from PubChem (CID 75406718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).