2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol

C41H80N2O — CID 142619186

IUPAC2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol
SMILESCCCC/C=C/C/C=C(/CCCCCCN(CCC)CCC)C(CC/C=C/CCCC)CCCCCCN(CCC)CCO
InChIInChI=1S/C41H80N2O/c1-6-11-13-15-17-23-29-40(31-25-19-21-27-36-42(33-8-3)34-9-4)41(30-24-18-16-14-12-7-2)32-26-20-22-28-37-43(35-10-5)38-39-44/h15-18,29,41,44H,6-14,19-28,30-39H2,1-5H3/b17-15+,18-16+,40-29-
InChIKeyXUUBKBRIGCWETB-XWXSTLOESA-N
MW617.10 g/mol
LogP11.92
Rot. Bonds34

About 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol

2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol (PubChem CID 142619186) has the molecular formula C41H80N2O and a molecular weight of 617.10 g/mol. Its IUPAC name is 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol.

Molecular Properties

Compound Name2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol
PubChem CID142619186
Molecular FormulaC41H80N2O
Molecular Weight617.10 g/mol
Exact Mass616.63
IUPAC Name2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol
SMILESCCCC/C=C/C/C=C(/CCCCCCN(CCC)CCC)C(CC/C=C/CCCC)CCCCCCN(CCC)CCO
InChIInChI=1S/C41H80N2O/c1-6-11-13-15-17-23-29-40(31-25-19-21-27-36-42(33-8-3)34-9-4)41(30-24-18-16-14-12-7-2)32-26-20-22-28-37-43(35-10-5)38-39-44/h15-18,29,41,44H,6-14,19-28,30-39H2,1-5H3/b17-15+,18-16+,40-29-
InChIKeyXUUBKBRIGCWETB-XWXSTLOESA-N
XLogP11.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol?
The IUPAC name of 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol (CID 142619186) is 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol.
What is the SMILES notation for 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol?
The canonical SMILES for 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol is CCCC/C=C/C/C=C(/CCCCCCN(CCC)CCC)C(CC/C=C/CCCC)CCCCCCN(CCC)CCO.
What is the InChIKey of 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol?
The InChIKey is XUUBKBRIGCWETB-XWXSTLOESA-N. The full InChI is InChI=1S/C41H80N2O/c1-6-11-13-15-17-23-29-40(31-25-19-21-27-36-42(33-8-3)34-9-4)41(30-24-18-16-14-12-7-2)32-26-20-22-28-37-43(35-10-5)38-39-44/h15-18,29,41,44H,6-14,19-28,30-39H2,1-5H3/b17-15+,18-16+,40-29-.
What are the key properties of 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol?
2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol has a molecular weight of 617.10 g/mol, XLogP of 11.92, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8Z,11E)-8-[6-(dipropylamino)hexyl]-7-[(E)-oct-3-enyl]hexadeca-8,11-dienyl]-propylamino]ethanol is sourced from PubChem (CID 142619186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).