1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene

C16H24Br2O2 — CID 63441595

IUPAC1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
SMILESCCCCCC(Br)c1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C16H24Br2O2/c1-4-7-8-9-13(17)12-10-15(19-5-2)16(20-6-3)11-14(12)18/h10-11,13H,4-9H2,1-3H3
InChIKeyJBODINUHMXSKSR-UHFFFAOYSA-N
MW408.17 g/mol
LogP6.26
Rot. Bonds9

About 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene

1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene (PubChem CID 63441595) has the molecular formula C16H24Br2O2 and a molecular weight of 408.17 g/mol. Its IUPAC name is 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
PubChem CID63441595
Molecular FormulaC16H24Br2O2
Molecular Weight408.17 g/mol
Exact Mass406.01
IUPAC Name1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
SMILESCCCCCC(Br)c1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C16H24Br2O2/c1-4-7-8-9-13(17)12-10-15(19-5-2)16(20-6-3)11-14(12)18/h10-11,13H,4-9H2,1-3H3
InChIKeyJBODINUHMXSKSR-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.17
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
CID 114753725
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
1-(1-bromohexyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447638
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
1-bromo-5-(1-bromooctyl)-4-methoxy-2-methylbenzene
CID 65433776
5-bromo-6-(1-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene
CID 86095379
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene?
The IUPAC name of 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene (CID 63441595) is 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene is CCCCCC(Br)c1cc(OCC)c(OCC)cc1Br.
What is the InChIKey of 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene?
The InChIKey is JBODINUHMXSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O2/c1-4-7-8-9-13(17)12-10-15(19-5-2)16(20-6-3)11-14(12)18/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene?
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene has a molecular weight of 408.17 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene is sourced from PubChem (CID 63441595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).