1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene

C17H27BrO2 — CID 63443348

IUPAC1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCCCCCCC(Br)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C17H27BrO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3
InChIKeyUKPBDDICSBCYMU-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.81
Rot. Bonds9

About 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene

1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene (PubChem CID 63443348) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
PubChem CID63443348
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCCCCCCC(Br)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C17H27BrO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3
InChIKeyUKPBDDICSBCYMU-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.81
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-5-(1-bromooctyl)-4-methoxy-2-methylbenzene
CID 65433776
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
1-(1-bromohexyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447638
1-(4,5-dimethoxy-2-methylphenyl)-N-methyloctan-1-amine
CID 43626724
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
CID 61080758
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
1-(5-bromo-2-methoxy-4-methylphenyl)decan-1-ol
CID 65433754
2-(1-bromooctyl)-1,3,5-trimethoxybenzene
CID 63438336
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene (CID 63443348) is 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene is CCCCCCCC(Br)c1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene?
The InChIKey is UKPBDDICSBCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene?
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene has a molecular weight of 343.31 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63443348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).