[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene

C17H23BrO — CID 165447178

IUPAC[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
SMILESCC(COCc1ccccc1)CC1(CBr)CC=CC1
InChIInChI=1S/C17H23BrO/c1-15(11-17(14-18)9-5-6-10-17)12-19-13-16-7-3-2-4-8-16/h2-8,15H,9-14H2,1H3
InChIKeySNTFAMJTHSLQTB-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.96
Rot. Bonds7

About [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene

[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene (PubChem CID 165447178) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene.

Molecular Properties

Compound Name[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
PubChem CID165447178
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
SMILESCC(COCc1ccccc1)CC1(CBr)CC=CC1
InChIInChI=1S/C17H23BrO/c1-15(11-17(14-18)9-5-6-10-17)12-19-13-16-7-3-2-4-8-16/h2-8,15H,9-14H2,1H3
InChIKeySNTFAMJTHSLQTB-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.96
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

[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
CID 165445741
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
CID 89311949
CID 89311949
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
ethane;phenylmethoxymethylbenzene
CID 90943549
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,2-dibromoethoxymethylbenzene
CID 14668834
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
CID 135014115

Frequently Asked Questions

What is the IUPAC name of [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene?
The IUPAC name of [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene (CID 165447178) is [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene.
What is the SMILES notation for [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene?
The canonical SMILES for [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene is CC(COCc1ccccc1)CC1(CBr)CC=CC1.
What is the InChIKey of [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene?
The InChIKey is SNTFAMJTHSLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-15(11-17(14-18)9-5-6-10-17)12-19-13-16-7-3-2-4-8-16/h2-8,15H,9-14H2,1H3.
What are the key properties of [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene?
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene has a molecular weight of 323.27 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene is sourced from PubChem (CID 165447178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).