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

C17H27BrO2 — CID 63834565

IUPAC4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H27BrO2/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14H,9-10H2,1-6H3
InChIKeyIHXKYZKQLWIIHZ-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.08
Rot. Bonds6

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

4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene (PubChem CID 63834565) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
PubChem CID63834565
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H27BrO2/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14H,9-10H2,1-6H3
InChIKeyIHXKYZKQLWIIHZ-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.08
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

4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
CID 63834551
1-(3,4-dimethoxyphenyl)-N,4,5,5-tetramethylhexan-2-amine
CID 63834170
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene (CID 63834565) is 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene is COc1ccc(CC(Br)CC(C)C(C)(C)C)cc1OC.
What is the InChIKey of 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene?
The InChIKey is IHXKYZKQLWIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-12(17(2,3)4)9-14(18)10-13-7-8-15(19-5)16(11-13)20-6/h7-8,11-12,14H,9-10H2,1-6H3.
What are the key properties of 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene?
4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene has a molecular weight of 343.31 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 63834565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).