(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol

C15H24Cl6O — CID 10646415

IUPAC(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol
SMILESC[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCC/C=C/Cl
InChIInChI=1S/C15H24Cl6O/c1-10(17)12(19)15(22)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15,22H,2-6,8H2,1H3/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1
InChIKeyVQLAUCXPJDIMTF-DBHKVRRXSA-N
MW433.07 g/mol
LogP6.50
Rot. Bonds12

About (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol

(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol (PubChem CID 10646415) has the molecular formula C15H24Cl6O and a molecular weight of 433.07 g/mol. Its IUPAC name is (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol.

Molecular Properties

Compound Name(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol
PubChem CID10646415
Molecular FormulaC15H24Cl6O
Molecular Weight433.07 g/mol
Exact Mass430.00
IUPAC Name(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol
SMILESC[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCC/C=C/Cl
InChIInChI=1S/C15H24Cl6O/c1-10(17)12(19)15(22)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15,22H,2-6,8H2,1H3/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1
InChIKeyVQLAUCXPJDIMTF-DBHKVRRXSA-N
XLogP6.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.07
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol?
The IUPAC name of (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol (CID 10646415) is (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol.
What is the SMILES notation for (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol?
The canonical SMILES for (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol is C[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCC/C=C/Cl.
What is the InChIKey of (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol?
The InChIKey is VQLAUCXPJDIMTF-DBHKVRRXSA-N. The full InChI is InChI=1S/C15H24Cl6O/c1-10(17)12(19)15(22)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15,22H,2-6,8H2,1H3/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol?
(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol has a molecular weight of 433.07 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-ol is sourced from PubChem (CID 10646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).