(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol

C15H25Cl5O — CID 46850639

IUPAC(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol
SMILESC=CCCCCCC[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](O)[C@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C15H25Cl5O/c1-3-4-5-6-7-8-9-11(17)13(19)14(20)15(21)12(18)10(2)16/h3,10-15,21H,1,4-9H2,2H3/t10-,11-,12-,13+,14-,15-/m1/s1
InChIKeyZTMHOLOLVATDHU-PLJUSGQGSA-N
MW398.63 g/mol
LogP5.93
Rot. Bonds12

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

(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol (PubChem CID 46850639) has the molecular formula C15H25Cl5O and a molecular weight of 398.63 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol
PubChem CID46850639
Molecular FormulaC15H25Cl5O
Molecular Weight398.63 g/mol
Exact Mass396.03
IUPAC Name(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol
SMILESC=CCCCCCC[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](O)[C@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C15H25Cl5O/c1-3-4-5-6-7-8-9-11(17)13(19)14(20)15(21)12(18)10(2)16/h3,10-15,21H,1,4-9H2,2H3/t10-,11-,12-,13+,14-,15-/m1/s1
InChIKeyZTMHOLOLVATDHU-PLJUSGQGSA-N
XLogP5.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The IUPAC name of (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol (CID 46850639) is (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol.
What is the SMILES notation for (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The canonical SMILES for (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol is C=CCCCCCC[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](O)[C@H](Cl)[C@@H](C)Cl.
What is the InChIKey of (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The InChIKey is ZTMHOLOLVATDHU-PLJUSGQGSA-N. The full InChI is InChI=1S/C15H25Cl5O/c1-3-4-5-6-7-8-9-11(17)13(19)14(20)15(21)12(18)10(2)16/h3,10-15,21H,1,4-9H2,2H3/t10-,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol?
(2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol has a molecular weight of 398.63 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S,7R)-2,3,5,6,7-pentachloropentadec-14-en-4-ol is sourced from PubChem (CID 46850639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).