5-(10-bromodecyl)-1,2,3-trimethoxybenzene

C19H31BrO3 — CID 156501832

IUPAC5-(10-bromodecyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(CCCCCCCCCCBr)cc(OC)c1OC
InChIInChI=1S/C19H31BrO3/c1-21-17-14-16(15-18(22-2)19(17)23-3)12-10-8-6-4-5-7-9-11-13-20/h14-15H,4-13H2,1-3H3
InChIKeyIJKXAFLZARURIS-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.77
Rot. Bonds13

About 5-(10-bromodecyl)-1,2,3-trimethoxybenzene

5-(10-bromodecyl)-1,2,3-trimethoxybenzene (PubChem CID 156501832) has the molecular formula C19H31BrO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-(10-bromodecyl)-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-(10-bromodecyl)-1,2,3-trimethoxybenzene
PubChem CID156501832
Molecular FormulaC19H31BrO3
Molecular Weight387.36 g/mol
Exact Mass386.15
IUPAC Name5-(10-bromodecyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(CCCCCCCCCCBr)cc(OC)c1OC
InChIInChI=1S/C19H31BrO3/c1-21-17-14-16(15-18(22-2)19(17)23-3)12-10-8-6-4-5-7-9-11-13-20/h14-15H,4-13H2,1-3H3
InChIKeyIJKXAFLZARURIS-UHFFFAOYSA-N
XLogP5.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.77
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

5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
CID 156502087
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
4-(3-bromopropyl)-2,6-dimethoxyphenol
CID 53434534
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
2-(5-bromopentyl)-1,3,5-trimethoxybenzene
CID 56956628
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223

Frequently Asked Questions

What is the IUPAC name of 5-(10-bromodecyl)-1,2,3-trimethoxybenzene?
The IUPAC name of 5-(10-bromodecyl)-1,2,3-trimethoxybenzene (CID 156501832) is 5-(10-bromodecyl)-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-(10-bromodecyl)-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-(10-bromodecyl)-1,2,3-trimethoxybenzene is COc1cc(CCCCCCCCCCBr)cc(OC)c1OC.
What is the InChIKey of 5-(10-bromodecyl)-1,2,3-trimethoxybenzene?
The InChIKey is IJKXAFLZARURIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO3/c1-21-17-14-16(15-18(22-2)19(17)23-3)12-10-8-6-4-5-7-9-11-13-20/h14-15H,4-13H2,1-3H3.
What are the key properties of 5-(10-bromodecyl)-1,2,3-trimethoxybenzene?
5-(10-bromodecyl)-1,2,3-trimethoxybenzene has a molecular weight of 387.36 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-bromodecyl)-1,2,3-trimethoxybenzene is sourced from PubChem (CID 156501832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).