1-(2-bromo-1-butoxyethyl)-4-octylbenzene

C20H33BrO — CID 30570

IUPAC1-(2-bromo-1-butoxyethyl)-4-octylbenzene
SMILESCCCCCCCCc1ccc(C(CBr)OCCCC)cc1
InChIInChI=1S/C20H33BrO/c1-3-5-7-8-9-10-11-18-12-14-19(15-13-18)20(17-21)22-16-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3
InChIKeyYYRCXESEJNIQEI-UHFFFAOYSA-N
MW369.39 g/mol
LogP6.84
Rot. Bonds13

About 1-(2-bromo-1-butoxyethyl)-4-octylbenzene

1-(2-bromo-1-butoxyethyl)-4-octylbenzene (PubChem CID 30570) has the molecular formula C20H33BrO and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(2-bromo-1-butoxyethyl)-4-octylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-butoxyethyl)-4-octylbenzene
PubChem CID30570
Molecular FormulaC20H33BrO
Molecular Weight369.39 g/mol
Exact Mass368.17
IUPAC Name1-(2-bromo-1-butoxyethyl)-4-octylbenzene
SMILESCCCCCCCCc1ccc(C(CBr)OCCCC)cc1
InChIInChI=1S/C20H33BrO/c1-3-5-7-8-9-10-11-18-12-14-19(15-13-18)20(17-21)22-16-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3
InChIKeyYYRCXESEJNIQEI-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.84
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

Benzene, (1-ethoxyethyl)-
CID 18693
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-
CID 121777
1-(2-Methoxypropan-2-yl)-4-methylbenzene
CID 14121774
2-(4-Methylphenyl)oxirane
CID 108111
1-(Ethoxymethyl)-4-methylbenzene
CID 12727419
2H-Pyran, 3,6-dihydro-2,4-dimethyl-6-phenyl-
CID 107069
Benzene, ((2-bromoethoxy)methyl)-
CID 73833
(((1,3-Dibromopropan-2-yl)oxy)methyl)benzene
CID 561824
Benzyl 3-Bromopropyl Ether
CID 2776064
Benzyl 6-Bromohexyl Ether
CID 2784764
((4-Bromobutoxy)methyl)benzene
CID 4422181

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-butoxyethyl)-4-octylbenzene?
The IUPAC name of 1-(2-bromo-1-butoxyethyl)-4-octylbenzene (CID 30570) is 1-(2-bromo-1-butoxyethyl)-4-octylbenzene.
What is the SMILES notation for 1-(2-bromo-1-butoxyethyl)-4-octylbenzene?
The canonical SMILES for 1-(2-bromo-1-butoxyethyl)-4-octylbenzene is CCCCCCCCc1ccc(C(CBr)OCCCC)cc1.
What is the InChIKey of 1-(2-bromo-1-butoxyethyl)-4-octylbenzene?
The InChIKey is YYRCXESEJNIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO/c1-3-5-7-8-9-10-11-18-12-14-19(15-13-18)20(17-21)22-16-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3.
What are the key properties of 1-(2-bromo-1-butoxyethyl)-4-octylbenzene?
1-(2-bromo-1-butoxyethyl)-4-octylbenzene has a molecular weight of 369.39 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-butoxyethyl)-4-octylbenzene is sourced from PubChem (CID 30570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).