1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene

C17H26Br2O2 — CID 63440778

IUPAC1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C17H26Br2O2/c1-11(10-17(2,3)4)7-13(18)12-8-15(20-5)16(21-6)9-14(12)19/h8-9,11,13H,7,10H2,1-6H3
InChIKeyLIERBNBFUIVAKG-UHFFFAOYSA-N
MW422.20 g/mol
LogP6.36
Rot. Bonds6

About 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene

1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene (PubChem CID 63440778) has the molecular formula C17H26Br2O2 and a molecular weight of 422.20 g/mol. Its IUPAC name is 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
PubChem CID63440778
Molecular FormulaC17H26Br2O2
Molecular Weight422.20 g/mol
Exact Mass420.03
IUPAC Name1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C17H26Br2O2/c1-11(10-17(2,3)4)7-13(18)12-8-15(20-5)16(21-6)9-14(12)19/h8-9,11,13H,7,10H2,1-6H3
InChIKeyLIERBNBFUIVAKG-UHFFFAOYSA-N
XLogP6.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
CID 55197779
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
CID 63435087
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 103394656
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447865
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
1-(4-bromo-2,5-dimethoxyphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 105056823

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene (CID 63440778) is 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene is COc1cc(Br)c(C(Br)CC(C)CC(C)(C)C)cc1OC.
What is the InChIKey of 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene?
The InChIKey is LIERBNBFUIVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2O2/c1-11(10-17(2,3)4)7-13(18)12-8-15(20-5)16(21-6)9-14(12)19/h8-9,11,13H,7,10H2,1-6H3.
What are the key properties of 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene?
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene has a molecular weight of 422.20 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene is sourced from PubChem (CID 63440778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).