2-(1-bromooctyl)-1,3,5-trimethoxybenzene

C17H27BrO3 — CID 63438336

IUPAC2-(1-bromooctyl)-1,3,5-trimethoxybenzene
SMILESCCCCCCCC(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H27BrO3/c1-5-6-7-8-9-10-14(18)17-15(20-3)11-13(19-2)12-16(17)21-4/h11-12,14H,5-10H2,1-4H3
InChIKeyPXSZSYLKLXLFGB-UHFFFAOYSA-N
MW359.30 g/mol
LogP5.51
Rot. Bonds10

About 2-(1-bromooctyl)-1,3,5-trimethoxybenzene

2-(1-bromooctyl)-1,3,5-trimethoxybenzene (PubChem CID 63438336) has the molecular formula C17H27BrO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-(1-bromooctyl)-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-(1-bromooctyl)-1,3,5-trimethoxybenzene
PubChem CID63438336
Molecular FormulaC17H27BrO3
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Name2-(1-bromooctyl)-1,3,5-trimethoxybenzene
SMILESCCCCCCCC(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H27BrO3/c1-5-6-7-8-9-10-14(18)17-15(20-3)11-13(19-2)12-16(17)21-4/h11-12,14H,5-10H2,1-4H3
InChIKeyPXSZSYLKLXLFGB-UHFFFAOYSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
CID 82990059
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
2-propyl-1-(2,4,6-trimethoxyphenyl)pentan-1-ol
CID 82990027
2-(1-bromononyl)-1,3,5-trimethylbenzene
CID 65428123
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromooctyl)-1,3,5-trimethoxybenzene?
The IUPAC name of 2-(1-bromooctyl)-1,3,5-trimethoxybenzene (CID 63438336) is 2-(1-bromooctyl)-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-(1-bromooctyl)-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-(1-bromooctyl)-1,3,5-trimethoxybenzene is CCCCCCCC(Br)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-(1-bromooctyl)-1,3,5-trimethoxybenzene?
The InChIKey is PXSZSYLKLXLFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO3/c1-5-6-7-8-9-10-14(18)17-15(20-3)11-13(19-2)12-16(17)21-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-(1-bromooctyl)-1,3,5-trimethoxybenzene?
2-(1-bromooctyl)-1,3,5-trimethoxybenzene has a molecular weight of 359.30 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromooctyl)-1,3,5-trimethoxybenzene is sourced from PubChem (CID 63438336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).