5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene

C44H81BrO2 — CID 68925846

IUPAC5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CBr)cc(C)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H81BrO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-43-39-42(40-45)38-41(3)44(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37,40H2,1-3H3
InChIKeyXONSXNVUINRPAC-UHFFFAOYSA-N
MW722.03 g/mol
LogP16.17
Rot. Bonds37

About 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene

5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene (PubChem CID 68925846) has the molecular formula C44H81BrO2 and a molecular weight of 722.03 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
PubChem CID68925846
Molecular FormulaC44H81BrO2
Molecular Weight722.03 g/mol
Exact Mass720.54
IUPAC Name5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CBr)cc(C)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H81BrO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-43-39-42(40-45)38-41(3)44(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37,40H2,1-3H3
InChIKeyXONSXNVUINRPAC-UHFFFAOYSA-N
XLogP16.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.03
LogP ≤ 516.17
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

5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene?
The IUPAC name of 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene (CID 68925846) is 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1cc(CBr)cc(C)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene?
The InChIKey is XONSXNVUINRPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81BrO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-43-39-42(40-45)38-41(3)44(43)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37,40H2,1-3H3.
What are the key properties of 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene?
5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene has a molecular weight of 722.03 g/mol, XLogP of 16.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene is sourced from PubChem (CID 68925846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).