2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene

C19H29Br3O2 — CID 141472485

IUPAC2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
SMILESCCCCCCOc1ccc(OCCCCCC)c(C(Br)Br)c1Br
InChIInChI=1S/C19H29Br3O2/c1-3-5-7-9-13-23-15-11-12-16(18(20)17(15)19(21)22)24-14-10-8-6-4-2/h11-12,19H,3-10,13-14H2,1-2H3
InChIKeyKPSJYZHAMSVBDZ-UHFFFAOYSA-N
MW529.15 g/mol
LogP8.16
Rot. Bonds13

About 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene

2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene (PubChem CID 141472485) has the molecular formula C19H29Br3O2 and a molecular weight of 529.15 g/mol. Its IUPAC name is 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene.

Molecular Properties

Compound Name2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
PubChem CID141472485
Molecular FormulaC19H29Br3O2
Molecular Weight529.15 g/mol
Exact Mass525.97
IUPAC Name2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
SMILESCCCCCCOc1ccc(OCCCCCC)c(C(Br)Br)c1Br
InChIInChI=1S/C19H29Br3O2/c1-3-5-7-9-13-23-15-11-12-16(18(20)17(15)19(21)22)24-14-10-8-6-4-2/h11-12,19H,3-10,13-14H2,1-2H3
InChIKeyKPSJYZHAMSVBDZ-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 58.16
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

1,2,3-tribromo-4-hexoxybenzene
CID 19820105
1-bromo-2-nonoxynaphthalene
CID 63529773
1,5-dibromo-2-hexoxy-6-methylnaphthalene
CID 70799714
1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene
CID 86095379
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-tribromo-4-propoxybenzene
CID 70578874

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene?
The IUPAC name of 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene (CID 141472485) is 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene.
What is the SMILES notation for 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene?
The canonical SMILES for 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene is CCCCCCOc1ccc(OCCCCCC)c(C(Br)Br)c1Br.
What is the InChIKey of 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene?
The InChIKey is KPSJYZHAMSVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br3O2/c1-3-5-7-9-13-23-15-11-12-16(18(20)17(15)19(21)22)24-14-10-8-6-4-2/h11-12,19H,3-10,13-14H2,1-2H3.
What are the key properties of 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene?
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene has a molecular weight of 529.15 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene is sourced from PubChem (CID 141472485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).