2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane

C8H8Cl8O — CID 19688989

IUPAC2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane
SMILESCC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)CC1CO1
InChIInChI=1S/C8H8Cl8O/c1-5(9,8(14,15)16)7(12,13)6(10,11)2-4-3-17-4/h4H,2-3H2,1H3
InChIKeyYQVBHXIVOHLONR-UHFFFAOYSA-N
MW403.78 g/mol
LogP5.49
Rot. Bonds4

About 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane

2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane (PubChem CID 19688989) has the molecular formula C8H8Cl8O and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane
PubChem CID19688989
Molecular FormulaC8H8Cl8O
Molecular Weight403.78 g/mol
Exact Mass399.81
IUPAC Name2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane
SMILESCC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)CC1CO1
InChIInChI=1S/C8H8Cl8O/c1-5(9,8(14,15)16)7(12,13)6(10,11)2-4-3-17-4/h4H,2-3H2,1H3
InChIKeyYQVBHXIVOHLONR-UHFFFAOYSA-N
XLogP5.49
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
2-(2,2-dichlorobutyl)oxirane
CID 91466713
2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 140676181
(2S)-2-[2-methyl-2-[2-methyl-1-[(2S)-oxiran-2-yl]propan-2-yl]oxypropyl]oxirane
CID 87603297
2-[2-methyl-2-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxypropyl]oxirane
CID 23618197
2-(2-methoxy-2-methylpropyl)oxirane
CID 18626422
2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine
CID 175809508
(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
CID 125461857
(2S)-2-[(2R)-3-bromo-2-chloro-2,3,3-trifluoropropyl]oxirane
CID 7145783
2-(2-methoxy-2-methylbutyl)oxirane
CID 88854677
2-(2,2,2-trifluoroethyl)oxirane
CID 2782635
2-methyl-2-(oxiran-2-ylmethyl)butanamide
CID 155124478

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane (CID 19688989) is 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane is CC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)CC1CO1.
What is the InChIKey of 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane?
The InChIKey is YQVBHXIVOHLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl8O/c1-5(9,8(14,15)16)7(12,13)6(10,11)2-4-3-17-4/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane?
2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane has a molecular weight of 403.78 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,5,5,5-octachloro-4-methylpentyl)oxirane is sourced from PubChem (CID 19688989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).