1,2,3,4,5-pentachloro-6-octoxybenzene

C14H17Cl5O — CID 19820106

IUPAC1,2,3,4,5-pentachloro-6-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl5O/c1-2-3-4-5-6-7-8-20-14-12(18)10(16)9(15)11(17)13(14)19/h2-8H2,1H3
InChIKeyAABLKURHQOKLBN-UHFFFAOYSA-N
MW378.55 g/mol
LogP7.69
Rot. Bonds8

About 1,2,3,4,5-pentachloro-6-octoxybenzene

1,2,3,4,5-pentachloro-6-octoxybenzene (PubChem CID 19820106) has the molecular formula C14H17Cl5O and a molecular weight of 378.55 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-octoxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-octoxybenzene
PubChem CID19820106
Molecular FormulaC14H17Cl5O
Molecular Weight378.55 g/mol
Exact Mass375.97
IUPAC Name1,2,3,4,5-pentachloro-6-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl5O/c1-2-3-4-5-6-7-8-20-14-12(18)10(16)9(15)11(17)13(14)19/h2-8H2,1H3
InChIKeyAABLKURHQOKLBN-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
CID 43835969
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1,2,3-trichloro-4,5,6-tripropoxybenzene
CID 20565990
9,10-dioctoxyanthracene
CID 21304201
2-butoxy-1,3,4,5-tetrachlorobenzene
CID 91736828
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
1,3-dibromo-2-hexoxybenzene
CID 101293505
1,3,5-trichloro-2,4,6-tripropoxybenzene
CID 88760261
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-octoxybenzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-octoxybenzene (CID 19820106) is 1,2,3,4,5-pentachloro-6-octoxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-octoxybenzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-octoxybenzene is CCCCCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-octoxybenzene?
The InChIKey is AABLKURHQOKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl5O/c1-2-3-4-5-6-7-8-20-14-12(18)10(16)9(15)11(17)13(14)19/h2-8H2,1H3.
What are the key properties of 1,2,3,4,5-pentachloro-6-octoxybenzene?
1,2,3,4,5-pentachloro-6-octoxybenzene has a molecular weight of 378.55 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-octoxybenzene is sourced from PubChem (CID 19820106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).