1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane

C57H114O3 — CID 87633261

IUPAC1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,57H,4-24,26-27,29-56H2,1-3H3/b28-25-
InChIKeyNJAHCMNTFMOUMR-FVDSYPCUSA-N
MW847.54 g/mol
LogP19.97
Rot. Bonds55

About 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane

1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane (PubChem CID 87633261) has the molecular formula C57H114O3 and a molecular weight of 847.54 g/mol. Its IUPAC name is 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane.

Molecular Properties

Compound Name1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane
PubChem CID87633261
Molecular FormulaC57H114O3
Molecular Weight847.54 g/mol
Exact Mass846.88
IUPAC Name1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,57H,4-24,26-27,29-56H2,1-3H3/b28-25-
InChIKeyNJAHCMNTFMOUMR-FVDSYPCUSA-N
XLogP19.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds55
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.54
LogP ≤ 519.97
H-Bond Donors ≤ 50
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 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane?
The IUPAC name of 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane (CID 87633261) is 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane.
What is the SMILES notation for 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane?
The canonical SMILES for 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane is CCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane?
The InChIKey is NJAHCMNTFMOUMR-FVDSYPCUSA-N. The full InChI is InChI=1S/C57H114O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,57H,4-24,26-27,29-56H2,1-3H3/b28-25-.
What are the key properties of 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane?
1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane has a molecular weight of 847.54 g/mol, XLogP of 19.97, 55 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-octadec-9-enoxy]-2-octadecoxypropoxy]octadecane is sourced from PubChem (CID 87633261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).