[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

C43H80O6 — CID 101128091

IUPAC[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20-/t40-/m1/s1
InChIKeyPOKDRGLHIVFRJS-VYOBOKEXSA-N
MW693.11 g/mol
LogP13.08
Rot. Bonds38

About [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate

[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 101128091) has the molecular formula C43H80O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
PubChem CID101128091
Molecular FormulaC43H80O6
Molecular Weight693.11 g/mol
Exact Mass692.60
IUPAC Name[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20-/t40-/m1/s1
InChIKeyPOKDRGLHIVFRJS-VYOBOKEXSA-N
XLogP13.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 513.08
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

[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
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate (CID 101128091) is [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?
The InChIKey is POKDRGLHIVFRJS-VYOBOKEXSA-N. The full InChI is InChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20-/t40-/m1/s1.
What are the key properties of [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate?
[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 693.11 g/mol, XLogP of 13.08, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 101128091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).