(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate

C55H104O6 — CID 162821677

IUPAC(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3
InChIKeyFDNIIQJHYMECQD-UHFFFAOYSA-N
MW861.43 g/mol
LogP17.62
Rot. Bonds49

About (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate

(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate (PubChem CID 162821677) has the molecular formula C55H104O6 and a molecular weight of 861.43 g/mol. Its IUPAC name is (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate.

Molecular Properties

Compound Name(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate
PubChem CID162821677
Molecular FormulaC55H104O6
Molecular Weight861.43 g/mol
Exact Mass860.78
IUPAC Name(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3
InChIKeyFDNIIQJHYMECQD-UHFFFAOYSA-N
XLogP17.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Polyoxyethylene dioleate
CID 5378708
Glyceryl Trierucate
CID 5463075
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
Diolein
CID 6505653
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716
(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol
CID 6438297
Chaulmoogric acid ethyl ester
CID 23615635
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890

Frequently Asked Questions

What is the IUPAC name of (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate?
The IUPAC name of (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate (CID 162821677) is (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate.
What is the SMILES notation for (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate?
The canonical SMILES for (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate?
The InChIKey is FDNIIQJHYMECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3.
What are the key properties of (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate?
(1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate has a molecular weight of 861.43 g/mol, XLogP of 17.62, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate is sourced from PubChem (CID 162821677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).