1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene

C55H106O3 — CID 57150769

IUPAC1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C55H106O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55H,4-24,31-54H2,1-3H3
InChIKeyKXWUYUXWYIAQFR-UHFFFAOYSA-N
MW815.45 g/mol
LogP19.43
Rot. Bonds51

About 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene

1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene (PubChem CID 57150769) has the molecular formula C55H106O3 and a molecular weight of 815.45 g/mol. Its IUPAC name is 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene.

Molecular Properties

Compound Name1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene
PubChem CID57150769
Molecular FormulaC55H106O3
Molecular Weight815.45 g/mol
Exact Mass814.81
IUPAC Name1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C55H106O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55H,4-24,31-54H2,1-3H3
InChIKeyKXWUYUXWYIAQFR-UHFFFAOYSA-N
XLogP19.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.45
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene?
The IUPAC name of 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene (CID 57150769) is 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene.
What is the SMILES notation for 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene?
The canonical SMILES for 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene is CCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene?
The InChIKey is KXWUYUXWYIAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-55(57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,55H,4-24,31-54H2,1-3H3.
What are the key properties of 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene?
1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene has a molecular weight of 815.45 g/mol, XLogP of 19.43, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(octadec-9-enoxy)methoxy]octadec-9-ene is sourced from PubChem (CID 57150769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).