1-bromo-3-(5,5-dimethoxypentyl)benzene

C13H19BrO2 — CID 22946784

IUPAC1-bromo-3-(5,5-dimethoxypentyl)benzene
SMILESCOC(CCCCc1cccc(Br)c1)OC
InChIInChI=1S/C13H19BrO2/c1-15-13(16-2)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10,13H,3-4,6,9H2,1-2H3
InChIKeyZGLDYTSCCYEVBW-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.78
Rot. Bonds7

About 1-bromo-3-(5,5-dimethoxypentyl)benzene

1-bromo-3-(5,5-dimethoxypentyl)benzene (PubChem CID 22946784) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-bromo-3-(5,5-dimethoxypentyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(5,5-dimethoxypentyl)benzene
PubChem CID22946784
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-bromo-3-(5,5-dimethoxypentyl)benzene
SMILESCOC(CCCCc1cccc(Br)c1)OC
InChIInChI=1S/C13H19BrO2/c1-15-13(16-2)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10,13H,3-4,6,9H2,1-2H3
InChIKeyZGLDYTSCCYEVBW-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
1-(3-bromophenyl)heptan-4-amine
CID 64504358
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
1-bromo-3-[2-(methoxymethoxy)ethyl]benzene
CID 22314975
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952
N-[2-(3-bromophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide;hydrochloride
CID 133061504
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
2-(3-bromophenyl)ethanol
CID 2734090
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(5,5-dimethoxypentyl)benzene?
The IUPAC name of 1-bromo-3-(5,5-dimethoxypentyl)benzene (CID 22946784) is 1-bromo-3-(5,5-dimethoxypentyl)benzene.
What is the SMILES notation for 1-bromo-3-(5,5-dimethoxypentyl)benzene?
The canonical SMILES for 1-bromo-3-(5,5-dimethoxypentyl)benzene is COC(CCCCc1cccc(Br)c1)OC.
What is the InChIKey of 1-bromo-3-(5,5-dimethoxypentyl)benzene?
The InChIKey is ZGLDYTSCCYEVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-15-13(16-2)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10,13H,3-4,6,9H2,1-2H3.
What are the key properties of 1-bromo-3-(5,5-dimethoxypentyl)benzene?
1-bromo-3-(5,5-dimethoxypentyl)benzene has a molecular weight of 287.20 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(5,5-dimethoxypentyl)benzene is sourced from PubChem (CID 22946784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).