1,3-bis(10-bromodecoxy)benzene

C26H44Br2O2 — CID 11800753

IUPAC1,3-bis(10-bromodecoxy)benzene
SMILESBrCCCCCCCCCCOc1cccc(OCCCCCCCCCCBr)c1
InChIInChI=1S/C26H44Br2O2/c27-20-13-9-5-1-3-7-11-15-22-29-25-18-17-19-26(24-25)30-23-16-12-8-4-2-6-10-14-21-28/h17-19,24H,1-16,20-23H2
InChIKeyISTZRILCGXTSCZ-UHFFFAOYSA-N
MW548.44 g/mol
LogP9.48
Rot. Bonds22

About 1,3-bis(10-bromodecoxy)benzene

1,3-bis(10-bromodecoxy)benzene (PubChem CID 11800753) has the molecular formula C26H44Br2O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is 1,3-bis(10-bromodecoxy)benzene.

Molecular Properties

Compound Name1,3-bis(10-bromodecoxy)benzene
PubChem CID11800753
Molecular FormulaC26H44Br2O2
Molecular Weight548.44 g/mol
Exact Mass546.17
IUPAC Name1,3-bis(10-bromodecoxy)benzene
SMILESBrCCCCCCCCCCOc1cccc(OCCCCCCCCCCBr)c1
InChIInChI=1S/C26H44Br2O2/c27-20-13-9-5-1-3-7-11-15-22-29-25-18-17-19-26(24-25)30-23-16-12-8-4-2-6-10-14-21-28/h17-19,24H,1-16,20-23H2
InChIKeyISTZRILCGXTSCZ-UHFFFAOYSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 59.48
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-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
3-(6-bromohexoxy)benzonitrile
CID 13450889
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968
2-(9-bromononoxy)naphthalene
CID 105343234
1,3-dihexadecoxybenzene
CID 12686834
1,2-dibromo-4-(6-bromohexoxy)benzene
CID 141347464
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(10-bromodecoxy)benzene?
The IUPAC name of 1,3-bis(10-bromodecoxy)benzene (CID 11800753) is 1,3-bis(10-bromodecoxy)benzene.
What is the SMILES notation for 1,3-bis(10-bromodecoxy)benzene?
The canonical SMILES for 1,3-bis(10-bromodecoxy)benzene is BrCCCCCCCCCCOc1cccc(OCCCCCCCCCCBr)c1.
What is the InChIKey of 1,3-bis(10-bromodecoxy)benzene?
The InChIKey is ISTZRILCGXTSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44Br2O2/c27-20-13-9-5-1-3-7-11-15-22-29-25-18-17-19-26(24-25)30-23-16-12-8-4-2-6-10-14-21-28/h17-19,24H,1-16,20-23H2.
What are the key properties of 1,3-bis(10-bromodecoxy)benzene?
1,3-bis(10-bromodecoxy)benzene has a molecular weight of 548.44 g/mol, XLogP of 9.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(10-bromodecoxy)benzene is sourced from PubChem (CID 11800753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).