[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate

C43H80O5 — CID 170896718

IUPAC[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=O)OCC(O)COC(=O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41,44H,3-34,39-40H2,1-2H3/b37-35+,38-36+
InChIKeyAFSAWALDACUIBU-ATXIYDNESA-N
MW677.11 g/mol
LogP13.07
Rot. Bonds38

About [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate

[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate (PubChem CID 170896718) has the molecular formula C43H80O5 and a molecular weight of 677.11 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
PubChem CID170896718
Molecular FormulaC43H80O5
Molecular Weight677.11 g/mol
Exact Mass676.60
IUPAC Name[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(=O)OCC(O)COC(=O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41,44H,3-34,39-40H2,1-2H3/b37-35+,38-36+
InChIKeyAFSAWALDACUIBU-ATXIYDNESA-N
XLogP13.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.11
LogP ≤ 513.07
H-Bond Donors ≤ 51
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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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547
2-ethylhexyl octadec-2-enoate
CID 91463457
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
tetratriacontyl icos-2-enoate
CID 175935411

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate?
The IUPAC name of [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate (CID 170896718) is [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate?
The canonical SMILES for [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate is CCCCCCCCCCCCCCCCC/C=C/C(=O)OCC(O)COC(=O)/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate?
The InChIKey is AFSAWALDACUIBU-ATXIYDNESA-N. The full InChI is InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,41,44H,3-34,39-40H2,1-2H3/b37-35+,38-36+.
What are the key properties of [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate?
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate has a molecular weight of 677.11 g/mol, XLogP of 13.07, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate is sourced from PubChem (CID 170896718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).