(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene

C57H110O3 — CID 15569658

IUPAC(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H110O3/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/h25-30,57H,4-24,31-56H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyJEMXISVGZAXRCX-IUPFWZBJSA-N
MW843.50 g/mol
LogP19.52
Rot. Bonds53

About (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene

(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene (PubChem CID 15569658) has the molecular formula C57H110O3 and a molecular weight of 843.50 g/mol. Its IUPAC name is (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene.

Molecular Properties

Compound Name(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene
PubChem CID15569658
Molecular FormulaC57H110O3
Molecular Weight843.50 g/mol
Exact Mass842.85
IUPAC Name(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H110O3/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/h25-30,57H,4-24,31-56H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyJEMXISVGZAXRCX-IUPFWZBJSA-N
XLogP19.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.50
LogP ≤ 519.52
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 (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene?
The IUPAC name of (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene (CID 15569658) is (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene.
What is the SMILES notation for (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene?
The canonical SMILES for (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene is CCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene?
The InChIKey is JEMXISVGZAXRCX-IUPFWZBJSA-N. The full InChI is InChI=1S/C57H110O3/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/h25-30,57H,4-24,31-56H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene?
(Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene has a molecular weight of 843.50 g/mol, XLogP of 19.52, 53 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadec-9-ene is sourced from PubChem (CID 15569658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).