1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol

C42H83NO4 — CID 163673389

IUPAC1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol
SMILESCCCCCCCCC=CCCCCCCCCOCC(O)CNCC(O)COCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39-41(44)37-43-38-42(45)40-47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-45H,3-16,21-40H2,1-2H3
InChIKeyJENGUVDBBUPUMO-UHFFFAOYSA-N
MW666.13 g/mol
LogP11.41
Rot. Bonds40

About 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol

1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol (PubChem CID 163673389) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol
PubChem CID163673389
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol
SMILESCCCCCCCCC=CCCCCCCCCOCC(O)CNCC(O)COCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39-41(44)37-43-38-42(45)40-47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-45H,3-16,21-40H2,1-2H3
InChIKeyJENGUVDBBUPUMO-UHFFFAOYSA-N
XLogP11.41
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol?
The IUPAC name of 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol (CID 163673389) is 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol.
What is the SMILES notation for 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol?
The canonical SMILES for 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol is CCCCCCCCC=CCCCCCCCCOCC(O)CNCC(O)COCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol?
The InChIKey is JENGUVDBBUPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39-41(44)37-43-38-42(45)40-47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-45H,3-16,21-40H2,1-2H3.
What are the key properties of 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol?
1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol has a molecular weight of 666.13 g/mol, XLogP of 11.41, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-octadec-9-enoxypropyl)amino]-3-octadec-9-enoxypropan-2-ol is sourced from PubChem (CID 163673389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).