1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene

C40H72Br2O2 — CID 156775738

IUPAC1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
SMILESCCCCC(C)CCCCCCCCCCOc1cc(CBr)c(OCCCCCCCCCCC(C)CCCC)cc1CBr
InChIInChI=1S/C40H72Br2O2/c1-5-7-25-35(3)27-21-17-13-9-11-15-19-23-29-43-39-31-38(34-42)40(32-37(39)33-41)44-30-24-20-16-12-10-14-18-22-28-36(4)26-8-6-2/h31-32,35-36H,5-30,33-34H2,1-4H3
InChIKeyDSUXLHMBXXBVMR-UHFFFAOYSA-N
MW744.82 g/mol
LogP14.91
Rot. Bonds32

About 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene

1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene (PubChem CID 156775738) has the molecular formula C40H72Br2O2 and a molecular weight of 744.82 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
PubChem CID156775738
Molecular FormulaC40H72Br2O2
Molecular Weight744.82 g/mol
Exact Mass742.39
IUPAC Name1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
SMILESCCCCC(C)CCCCCCCCCCOc1cc(CBr)c(OCCCCCCCCCCC(C)CCCC)cc1CBr
InChIInChI=1S/C40H72Br2O2/c1-5-7-25-35(3)27-21-17-13-9-11-15-19-23-29-43-39-31-38(34-42)40(32-37(39)33-41)44-30-24-20-16-12-10-14-18-22-28-36(4)26-8-6-2/h31-32,35-36H,5-30,33-34H2,1-4H3
InChIKeyDSUXLHMBXXBVMR-UHFFFAOYSA-N
XLogP14.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 514.91
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

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CID 175140617
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
1-bromo-10-methyltetradecane
CID 170440357
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
4-(6-methyldecoxy)phenol
CID 14495583
5,17-dimethylnonacosane
CID 56936184
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,11-dimethylheptacosane
CID 6430065

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene (CID 156775738) is 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene is CCCCC(C)CCCCCCCCCCOc1cc(CBr)c(OCCCCCCCCCCC(C)CCCC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene?
The InChIKey is DSUXLHMBXXBVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72Br2O2/c1-5-7-25-35(3)27-21-17-13-9-11-15-19-23-29-43-39-31-38(34-42)40(32-37(39)33-41)44-30-24-20-16-12-10-14-18-22-28-36(4)26-8-6-2/h31-32,35-36H,5-30,33-34H2,1-4H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene?
1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene has a molecular weight of 744.82 g/mol, XLogP of 14.91, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene is sourced from PubChem (CID 156775738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).