(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol

C37H73NO2 — CID 88738498

IUPAC(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCCC(O)CN(C)CC(O)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39)34-38(3)35-37(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,39-40H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyJDUNIGXYJBZCMR-AUYXYSRISA-N
MW564.00 g/mol
LogP10.93
Rot. Bonds32

About (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol

(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol (PubChem CID 88738498) has the molecular formula C37H73NO2 and a molecular weight of 564.00 g/mol. Its IUPAC name is (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol.

Molecular Properties

Compound Name(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol
PubChem CID88738498
Molecular FormulaC37H73NO2
Molecular Weight564.00 g/mol
Exact Mass563.56
IUPAC Name(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCCC(O)CN(C)CC(O)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39)34-38(3)35-37(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,39-40H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyJDUNIGXYJBZCMR-AUYXYSRISA-N
XLogP10.93
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 510.93
H-Bond Donors ≤ 52
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 (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol?
The IUPAC name of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol (CID 88738498) is (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol.
What is the SMILES notation for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol?
The canonical SMILES for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol is CCCCCCCC/C=C\CCCCCCC(O)CN(C)CC(O)CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol?
The InChIKey is JDUNIGXYJBZCMR-AUYXYSRISA-N. The full InChI is InChI=1S/C37H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39)34-38(3)35-37(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,39-40H,4-17,22-35H2,1-3H3/b20-18-,21-19-.
What are the key properties of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol?
(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol has a molecular weight of 564.00 g/mol, XLogP of 10.93, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol is sourced from PubChem (CID 88738498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).