2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane

C16H16Cl6O2 — CID 12577000

IUPAC2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane
SMILESCC(C)(C#CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl)OCC1CO1
InChIInChI=1S/C16H16Cl6O2/c1-13(2,24-8-10-7-23-10)5-3-4-9-6-14(19)11(17)12(18)15(9,20)16(14,21)22/h9-10H,4,6-8H2,1-2H3
InChIKeyNGJWUNYRMWWLRV-UHFFFAOYSA-N
MW453.02 g/mol
LogP5.43
Rot. Bonds4

About 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane

2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane (PubChem CID 12577000) has the molecular formula C16H16Cl6O2 and a molecular weight of 453.02 g/mol. Its IUPAC name is 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane
PubChem CID12577000
Molecular FormulaC16H16Cl6O2
Molecular Weight453.02 g/mol
Exact Mass449.93
IUPAC Name2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane
SMILESCC(C)(C#CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl)OCC1CO1
InChIInChI=1S/C16H16Cl6O2/c1-13(2,24-8-10-7-23-10)5-3-4-9-6-14(19)11(17)12(18)15(9,20)16(14,21)22/h9-10H,4,6-8H2,1-2H3
InChIKeyNGJWUNYRMWWLRV-UHFFFAOYSA-N
XLogP5.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane with MolForge

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Related Compounds

5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
CID 98615662
2-[[2,4-dimethyl-4-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 89152762
2,4-bis[2-(oxiran-2-ylmethoxy)propan-2-yl]oxetane;ethane;ethene
CID 155574162
1,1-bis(oxiran-2-ylmethoxy)butane-1,2,2,3,3-pentamine
CID 56622855
N-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxy-2-(oxiran-2-ylmethoxy)propan-2-amine
CID 134255520
2-(2,4,4,7,7,9,9-heptamethylundecan-2-yloxymethyl)oxirane
CID 123908896
2-(1,1-dimethoxypropoxymethyl)oxirane
CID 174508703
2-(1,1,2-trifluoropropoxymethyl)oxirane
CID 87368360
dimethoxymethane;bis(2-(methoxymethyl)oxirane)
CID 159900039
tert-butyl-dimethyl-[3-[[(2R)-oxiran-2-yl]methoxy]prop-1-ynyl]silane
CID 91827330
2-(butoxymethyl)oxirane;2-[(2-methylpropan-2-yl)oxymethyl]oxirane
CID 161498038
2-(3-methylhex-5-en-3-yloxymethyl)oxirane
CID 21263243

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane (CID 12577000) is 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane is CC(C)(C#CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl)OCC1CO1.
What is the InChIKey of 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane?
The InChIKey is NGJWUNYRMWWLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl6O2/c1-13(2,24-8-10-7-23-10)5-3-4-9-6-14(19)11(17)12(18)15(9,20)16(14,21)22/h9-10H,4,6-8H2,1-2H3.
What are the key properties of 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane?
2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane has a molecular weight of 453.02 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 12577000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).