6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one

C12H11Cl5O2 — CID 55221058

IUPAC6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl5O2/c1-6(18)4-2-3-5-19-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3
InChIKeyACLYLVCWJYEUEP-UHFFFAOYSA-N
MW364.48 g/mol
LogP6.09
Rot. Bonds6

About 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one

6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one (PubChem CID 55221058) has the molecular formula C12H11Cl5O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one
PubChem CID55221058
Molecular FormulaC12H11Cl5O2
Molecular Weight364.48 g/mol
Exact Mass361.92
IUPAC Name6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one
SMILESCC(=O)CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl5O2/c1-6(18)4-2-3-5-19-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3
InChIKeyACLYLVCWJYEUEP-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
6-(5,7-dichloro-2-methylquinolin-8-yl)oxyhexan-2-one
CID 62033445
6-[(4-chlorophenyl)methoxy]hexan-2-one
CID 65126289
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
6-(2,5-dichloro-7-iodoquinolin-8-yl)oxyhexan-2-one
CID 83171643
[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
CID 22899382
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
17-methoxyheptadecan-2-one
CID 59530855
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
pentadecane-2,14-dione
CID 10966641

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one?
The IUPAC name of 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one (CID 55221058) is 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one.
What is the SMILES notation for 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one?
The canonical SMILES for 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one is CC(=O)CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one?
The InChIKey is ACLYLVCWJYEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl5O2/c1-6(18)4-2-3-5-19-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3.
What are the key properties of 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one?
6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one has a molecular weight of 364.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one is sourced from PubChem (CID 55221058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).