5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol

C13H14Cl6O — CID 4250145

IUPAC5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol
SMILESCC(C)(O)C=CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H14Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h3,5,7,20H,4,6H2,1-2H3
InChIKeyVHBIDFMEGPSQJM-UHFFFAOYSA-N
MW398.97 g/mol
LogP5.56
Rot. Bonds3

About 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol

5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol (PubChem CID 4250145) has the molecular formula C13H14Cl6O and a molecular weight of 398.97 g/mol. Its IUPAC name is 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol.

Molecular Properties

Compound Name5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol
PubChem CID4250145
Molecular FormulaC13H14Cl6O
Molecular Weight398.97 g/mol
Exact Mass395.92
IUPAC Name5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol
SMILESCC(C)(O)C=CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H14Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h3,5,7,20H,4,6H2,1-2H3
InChIKeyVHBIDFMEGPSQJM-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol?
The IUPAC name of 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol (CID 4250145) is 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol.
What is the SMILES notation for 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol?
The canonical SMILES for 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol is CC(C)(O)C=CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol?
The InChIKey is VHBIDFMEGPSQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h3,5,7,20H,4,6H2,1-2H3.
What are the key properties of 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol?
5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol has a molecular weight of 398.97 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol is sourced from PubChem (CID 4250145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).