2,3,5,6,7-pentachloropentadec-14-en-4-ol

C15H25Cl5O — CID 75232223

IUPAC2,3,5,6,7-pentachloropentadec-14-en-4-ol
SMILESC=CCCCCCCC(Cl)C(Cl)C(Cl)C(O)C(Cl)C(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
InChIKeyZTMHOLOLVATDHU-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.93
Rot. Bonds12

About 2,3,5,6,7-pentachloropentadec-14-en-4-ol

2,3,5,6,7-pentachloropentadec-14-en-4-ol (PubChem CID 75232223) has the molecular formula C15H25Cl5O and a molecular weight of 398.63 g/mol. Its IUPAC name is 2,3,5,6,7-pentachloropentadec-14-en-4-ol.

Molecular Properties

Compound Name2,3,5,6,7-pentachloropentadec-14-en-4-ol
PubChem CID75232223
Molecular FormulaC15H25Cl5O
Molecular Weight398.63 g/mol
Exact Mass396.03
IUPAC Name2,3,5,6,7-pentachloropentadec-14-en-4-ol
SMILESC=CCCCCCCC(Cl)C(Cl)C(Cl)C(O)C(Cl)C(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
InChIKeyZTMHOLOLVATDHU-UHFFFAOYSA-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 2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The IUPAC name of 2,3,5,6,7-pentachloropentadec-14-en-4-ol (CID 75232223) is 2,3,5,6,7-pentachloropentadec-14-en-4-ol.
What is the SMILES notation for 2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The canonical SMILES for 2,3,5,6,7-pentachloropentadec-14-en-4-ol is C=CCCCCCCC(Cl)C(Cl)C(Cl)C(O)C(Cl)C(C)Cl.
What is the InChIKey of 2,3,5,6,7-pentachloropentadec-14-en-4-ol?
The InChIKey is ZTMHOLOLVATDHU-UHFFFAOYSA-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.
What are the key properties of 2,3,5,6,7-pentachloropentadec-14-en-4-ol?
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 2,3,5,6,7-pentachloropentadec-14-en-4-ol is sourced from PubChem (CID 75232223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).