[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene

C13H17BrO — CID 135014115

IUPAC[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
SMILESC[C@H](/C=C/CBr)COCc1ccccc1
InChIInChI=1S/C13H17BrO/c1-12(6-5-9-14)10-15-11-13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m1/s1
InChIKeyZMKRGNCJJHFIIZ-BTDICHCPSA-N
MW269.18 g/mol
LogP3.79
Rot. Bonds6

About [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene

[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene (PubChem CID 135014115) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
PubChem CID135014115
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
SMILESC[C@H](/C=C/CBr)COCc1ccccc1
InChIInChI=1S/C13H17BrO/c1-12(6-5-9-14)10-15-11-13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m1/s1
InChIKeyZMKRGNCJJHFIIZ-BTDICHCPSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
dimethyl-[(E,4R)-4-methyl-5-phenylmethoxypent-2-enyl]-phenylsilane
CID 15316565
(Z,1R,5R)-5-methyl-1-phenyl-6-phenylmethoxyhex-3-en-1-ol
CID 15043730
[(2R)-4,4-dibromo-2-methylbut-3-enoxy]methylbenzene
CID 124579108
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
ethane;phenylmethoxymethylbenzene
CID 90943549
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
2,2-dibromoethoxymethylbenzene
CID 14668834

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene?
The IUPAC name of [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene (CID 135014115) is [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene.
What is the SMILES notation for [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene?
The canonical SMILES for [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene is C[C@H](/C=C/CBr)COCc1ccccc1.
What is the InChIKey of [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene?
The InChIKey is ZMKRGNCJJHFIIZ-BTDICHCPSA-N. The full InChI is InChI=1S/C13H17BrO/c1-12(6-5-9-14)10-15-11-13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m1/s1.
What are the key properties of [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene?
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene has a molecular weight of 269.18 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene is sourced from PubChem (CID 135014115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).