4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene

C20H33BrO3 — CID 156502087

IUPAC4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(CCCCCCCCCCBr)c(OC)c1OC
InChIInChI=1S/C20H33BrO3/c1-16-15-18(22-2)20(24-4)19(23-3)17(16)13-11-9-7-5-6-8-10-12-14-21/h15H,5-14H2,1-4H3
InChIKeyYNFTTXNAUAEUHQ-UHFFFAOYSA-N
MW401.39 g/mol
LogP6.08
Rot. Bonds13

About 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene

4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene (PubChem CID 156502087) has the molecular formula C20H33BrO3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene.

Molecular Properties

Compound Name4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
PubChem CID156502087
Molecular FormulaC20H33BrO3
Molecular Weight401.39 g/mol
Exact Mass400.16
IUPAC Name4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(CCCCCCCCCCBr)c(OC)c1OC
InChIInChI=1S/C20H33BrO3/c1-16-15-18(22-2)20(24-4)19(23-3)17(16)13-11-9-7-5-6-8-10-12-14-21/h15H,5-14H2,1-4H3
InChIKeyYNFTTXNAUAEUHQ-UHFFFAOYSA-N
XLogP6.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 56.08
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-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
2-(5-bromopentyl)-1,3,5-trimethoxybenzene
CID 56956628
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
3-(2,4-dimethoxy-3,6-dimethylphenyl)propan-1-ol
CID 117322234
(E)-10-(2,3,4-trimethoxy-6-methylphenyl)dec-8-en-1-ol
CID 53349042
methane;1,2,3,4-tetramethoxy-5-methylbenzene
CID 157228165
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
4-chloro-1,2,3-trimethoxy-5-methylbenzene;ethane
CID 145244698
1-(2,3,4-trimethoxy-6-methylphenyl)butan-2-amine;hydrochloride
CID 170889525
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)propan-1-amine
CID 117361455

Frequently Asked Questions

What is the IUPAC name of 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene?
The IUPAC name of 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene (CID 156502087) is 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene.
What is the SMILES notation for 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene?
The canonical SMILES for 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene is COc1cc(C)c(CCCCCCCCCCBr)c(OC)c1OC.
What is the InChIKey of 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene?
The InChIKey is YNFTTXNAUAEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO3/c1-16-15-18(22-2)20(24-4)19(23-3)17(16)13-11-9-7-5-6-8-10-12-14-21/h15H,5-14H2,1-4H3.
What are the key properties of 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene?
4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene has a molecular weight of 401.39 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene is sourced from PubChem (CID 156502087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).