1,3,5-trichloro-2-octoxybenzene

C14H19Cl3O — CID 6429976

IUPAC1,3,5-trichloro-2-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-8-18-14-12(16)9-11(15)10-13(14)17/h9-10H,2-8H2,1H3
InChIKeyDZXMKDOJKVKXDB-UHFFFAOYSA-N
MW309.66 g/mol
LogP6.39
Rot. Bonds8

About 1,3,5-trichloro-2-octoxybenzene

1,3,5-trichloro-2-octoxybenzene (PubChem CID 6429976) has the molecular formula C14H19Cl3O and a molecular weight of 309.66 g/mol. Its IUPAC name is 1,3,5-trichloro-2-octoxybenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-octoxybenzene
PubChem CID6429976
Molecular FormulaC14H19Cl3O
Molecular Weight309.66 g/mol
Exact Mass308.05
IUPAC Name1,3,5-trichloro-2-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-8-18-14-12(16)9-11(15)10-13(14)17/h9-10H,2-8H2,1H3
InChIKeyDZXMKDOJKVKXDB-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-octoxybenzene?
The IUPAC name of 1,3,5-trichloro-2-octoxybenzene (CID 6429976) is 1,3,5-trichloro-2-octoxybenzene.
What is the SMILES notation for 1,3,5-trichloro-2-octoxybenzene?
The canonical SMILES for 1,3,5-trichloro-2-octoxybenzene is CCCCCCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-octoxybenzene?
The InChIKey is DZXMKDOJKVKXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O/c1-2-3-4-5-6-7-8-18-14-12(16)9-11(15)10-13(14)17/h9-10H,2-8H2,1H3.
What are the key properties of 1,3,5-trichloro-2-octoxybenzene?
1,3,5-trichloro-2-octoxybenzene has a molecular weight of 309.66 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-octoxybenzene is sourced from PubChem (CID 6429976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).