3-(6-bromohexoxy)prop-1-en-2-ylbenzene

C15H21BrO — CID 70184291

IUPAC3-(6-bromohexoxy)prop-1-en-2-ylbenzene
SMILESC=C(COCCCCCCBr)c1ccccc1
InChIInChI=1S/C15H21BrO/c1-14(15-9-5-4-6-10-15)13-17-12-8-3-2-7-11-16/h4-6,9-10H,1-3,7-8,11-13H2
InChIKeyMLTJQDAERFJQJH-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.67
Rot. Bonds9

About 3-(6-bromohexoxy)prop-1-en-2-ylbenzene

3-(6-bromohexoxy)prop-1-en-2-ylbenzene (PubChem CID 70184291) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-(6-bromohexoxy)prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name3-(6-bromohexoxy)prop-1-en-2-ylbenzene
PubChem CID70184291
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name3-(6-bromohexoxy)prop-1-en-2-ylbenzene
SMILESC=C(COCCCCCCBr)c1ccccc1
InChIInChI=1S/C15H21BrO/c1-14(15-9-5-4-6-10-15)13-17-12-8-3-2-7-11-16/h4-6,9-10H,1-3,7-8,11-13H2
InChIKeyMLTJQDAERFJQJH-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.67
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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Related Compounds

3-pentoxyprop-1-en-2-ylbenzene
CID 174460660
3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-ylbenzene
CID 175197492
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
4-(8-bromooctoxy)butylbenzene
CID 67807190
3-(2,2,2-trifluoroethoxy)prop-1-en-2-ylbenzene
CID 14469488
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene
CID 67247739
CID 136722619
CID 136722619
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromohexoxy)prop-1-en-2-ylbenzene?
The IUPAC name of 3-(6-bromohexoxy)prop-1-en-2-ylbenzene (CID 70184291) is 3-(6-bromohexoxy)prop-1-en-2-ylbenzene.
What is the SMILES notation for 3-(6-bromohexoxy)prop-1-en-2-ylbenzene?
The canonical SMILES for 3-(6-bromohexoxy)prop-1-en-2-ylbenzene is C=C(COCCCCCCBr)c1ccccc1.
What is the InChIKey of 3-(6-bromohexoxy)prop-1-en-2-ylbenzene?
The InChIKey is MLTJQDAERFJQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-14(15-9-5-4-6-10-15)13-17-12-8-3-2-7-11-16/h4-6,9-10H,1-3,7-8,11-13H2.
What are the key properties of 3-(6-bromohexoxy)prop-1-en-2-ylbenzene?
3-(6-bromohexoxy)prop-1-en-2-ylbenzene has a molecular weight of 297.24 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexoxy)prop-1-en-2-ylbenzene is sourced from PubChem (CID 70184291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).