(2-hydroxy-3-trityloxypropyl) octadec-9-enoate

C40H54O4 — CID 54480434

IUPAC(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(42)43-33-38(41)34-44-40(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h9-10,16-24,26-31,38,41H,2-8,11-15,25,32-34H2,1H3
InChIKeyXOPLQTAZBJPEHO-UHFFFAOYSA-N
MW598.87 g/mol
LogP9.94
Rot. Bonds23

About (2-hydroxy-3-trityloxypropyl) octadec-9-enoate

(2-hydroxy-3-trityloxypropyl) octadec-9-enoate (PubChem CID 54480434) has the molecular formula C40H54O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is (2-hydroxy-3-trityloxypropyl) octadec-9-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
PubChem CID54480434
Molecular FormulaC40H54O4
Molecular Weight598.87 g/mol
Exact Mass598.40
IUPAC Name(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(42)43-33-38(41)34-44-40(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h9-10,16-24,26-31,38,41H,2-8,11-15,25,32-34H2,1H3
InChIKeyXOPLQTAZBJPEHO-UHFFFAOYSA-N
XLogP9.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-trityloxypropyl) octadec-9-enoate?
The IUPAC name of (2-hydroxy-3-trityloxypropyl) octadec-9-enoate (CID 54480434) is (2-hydroxy-3-trityloxypropyl) octadec-9-enoate.
What is the SMILES notation for (2-hydroxy-3-trityloxypropyl) octadec-9-enoate?
The canonical SMILES for (2-hydroxy-3-trityloxypropyl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-trityloxypropyl) octadec-9-enoate?
The InChIKey is XOPLQTAZBJPEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(42)43-33-38(41)34-44-40(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h9-10,16-24,26-31,38,41H,2-8,11-15,25,32-34H2,1H3.
What are the key properties of (2-hydroxy-3-trityloxypropyl) octadec-9-enoate?
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate has a molecular weight of 598.87 g/mol, XLogP of 9.94, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-trityloxypropyl) octadec-9-enoate is sourced from PubChem (CID 54480434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).