[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate

C55H104O5 — CID 6443638

IUPAC[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OCC(COC(=O)/C=C/CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(56)59-51-53(58-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h45-46,48-49,53H,4-44,47,50-52H2,1-3H3/b48-45+,49-46+
InChIKeyVQDILBIKVRAJFA-IWIZNEDESA-N
MW845.43 g/mol
LogP18.01
Rot. Bonds50

About [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate

[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate (PubChem CID 6443638) has the molecular formula C55H104O5 and a molecular weight of 845.43 g/mol. Its IUPAC name is [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate.

Molecular Properties

Compound Name[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate
PubChem CID6443638
Molecular FormulaC55H104O5
Molecular Weight845.43 g/mol
Exact Mass844.79
IUPAC Name[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OCC(COC(=O)/C=C/CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(56)59-51-53(58-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h45-46,48-49,53H,4-44,47,50-52H2,1-3H3/b48-45+,49-46+
InChIKeyVQDILBIKVRAJFA-IWIZNEDESA-N
XLogP18.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.43
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate?
The IUPAC name of [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate (CID 6443638) is [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate.
What is the SMILES notation for [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate?
The canonical SMILES for [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate is CCCCCCCCCCCCCCC/C=C/C(=O)OCC(COC(=O)/C=C/CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate?
The InChIKey is VQDILBIKVRAJFA-IWIZNEDESA-N. The full InChI is InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(56)59-51-53(58-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h45-46,48-49,53H,4-44,47,50-52H2,1-3H3/b48-45+,49-46+.
What are the key properties of [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate?
[2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate has a molecular weight of 845.43 g/mol, XLogP of 18.01, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate is sourced from PubChem (CID 6443638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).