(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate

C57H110O5 — CID 165345209

IUPAC(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCC=COCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49,52,55H,4-48,50-51,53-54H2,1-3H3
InChIKeyYVRFAXKAYHQIIH-UHFFFAOYSA-N
MW875.50 g/mol
LogP19.37
Rot. Bonds53

About (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate

(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate (PubChem CID 165345209) has the molecular formula C57H110O5 and a molecular weight of 875.50 g/mol. Its IUPAC name is (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate.

Molecular Properties

Compound Name(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate
PubChem CID165345209
Molecular FormulaC57H110O5
Molecular Weight875.50 g/mol
Exact Mass874.84
IUPAC Name(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCC=COCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49,52,55H,4-48,50-51,53-54H2,1-3H3
InChIKeyYVRFAXKAYHQIIH-UHFFFAOYSA-N
XLogP19.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.50
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101
[2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] hexatriacontanoate
CID 165181992
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131760744
[3-[(Z)-hexadec-9-enoyl]oxy-2-tricosanoyloxypropyl] (Z)-hexacos-15-enoate
CID 165268342
[(2R)-2-heptadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
CID 56938072
[2-octacosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] octacosanoate
CID 165233933
[2-hexadecanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131761090
[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate
CID 165217193
(3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate
CID 165234747
[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718

Frequently Asked Questions

What is the IUPAC name of (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate?
The IUPAC name of (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate (CID 165345209) is (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate.
What is the SMILES notation for (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate?
The canonical SMILES for (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate is CCCCCCCCCCCCCCCCC=COCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate?
The InChIKey is YVRFAXKAYHQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49,52,55H,4-48,50-51,53-54H2,1-3H3.
What are the key properties of (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate?
(2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate has a molecular weight of 875.50 g/mol, XLogP of 19.37, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecanoyloxy-3-octadec-1-enoxypropyl) octadecanoate is sourced from PubChem (CID 165345209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).