2,4,5,8,11,12,14,17-octachloroicosane

C20H34Cl8 — CID 22833341

IUPAC2,4,5,8,11,12,14,17-octachloroicosane
SMILESCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(C)Cl
InChIInChI=1S/C20H34Cl8/c1-3-4-14(22)5-6-16(24)12-20(28)18(26)10-8-15(23)7-9-17(25)19(27)11-13(2)21/h13-20H,3-12H2,1-2H3
InChIKeyGHPXWFDSOBCWEE-UHFFFAOYSA-N
MW558.12 g/mol
LogP9.79
Rot. Bonds17

About 2,4,5,8,11,12,14,17-octachloroicosane

2,4,5,8,11,12,14,17-octachloroicosane (PubChem CID 22833341) has the molecular formula C20H34Cl8 and a molecular weight of 558.12 g/mol. Its IUPAC name is 2,4,5,8,11,12,14,17-octachloroicosane.

Molecular Properties

Compound Name2,4,5,8,11,12,14,17-octachloroicosane
PubChem CID22833341
Molecular FormulaC20H34Cl8
Molecular Weight558.12 g/mol
Exact Mass554.02
IUPAC Name2,4,5,8,11,12,14,17-octachloroicosane
SMILESCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(C)Cl
InChIInChI=1S/C20H34Cl8/c1-3-4-14(22)5-6-16(24)12-20(28)18(26)10-8-15(23)7-9-17(25)19(27)11-13(2)21/h13-20H,3-12H2,1-2H3
InChIKeyGHPXWFDSOBCWEE-UHFFFAOYSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.12
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,11,12,14,17-octachloroicosane?
The IUPAC name of 2,4,5,8,11,12,14,17-octachloroicosane (CID 22833341) is 2,4,5,8,11,12,14,17-octachloroicosane.
What is the SMILES notation for 2,4,5,8,11,12,14,17-octachloroicosane?
The canonical SMILES for 2,4,5,8,11,12,14,17-octachloroicosane is CCCC(Cl)CCC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(C)Cl.
What is the InChIKey of 2,4,5,8,11,12,14,17-octachloroicosane?
The InChIKey is GHPXWFDSOBCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34Cl8/c1-3-4-14(22)5-6-16(24)12-20(28)18(26)10-8-15(23)7-9-17(25)19(27)11-13(2)21/h13-20H,3-12H2,1-2H3.
What are the key properties of 2,4,5,8,11,12,14,17-octachloroicosane?
2,4,5,8,11,12,14,17-octachloroicosane has a molecular weight of 558.12 g/mol, XLogP of 9.79, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,11,12,14,17-octachloroicosane is sourced from PubChem (CID 22833341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).