[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate

C54H102O6 — CID 138213841

IUPAC[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h26,28,51H,4-25,27,29-50H2,1-3H3/b28-26-
InChIKeyMSDIIZZCVUFFJU-SGEDCAFJSA-N
MW847.40 g/mol
LogP17.37
Rot. Bonds49

About [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate

[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138213841) has the molecular formula C54H102O6 and a molecular weight of 847.40 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

Compound Name[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate
PubChem CID138213841
Molecular FormulaC54H102O6
Molecular Weight847.40 g/mol
Exact Mass846.77
IUPAC Name[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h26,28,51H,4-25,27,29-50H2,1-3H3/b28-26-
InChIKeyMSDIIZZCVUFFJU-SGEDCAFJSA-N
XLogP17.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.40
LogP ≤ 517.37
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'}

Analyze [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate with MolForge

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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 [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate?
The IUPAC name of [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate (CID 138213841) is [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate.
What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate?
The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate?
The InChIKey is MSDIIZZCVUFFJU-SGEDCAFJSA-N. The full InChI is InChI=1S/C54H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h26,28,51H,4-25,27,29-50H2,1-3H3/b28-26-.
What are the key properties of [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate?
[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 847.40 g/mol, XLogP of 17.37, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138213841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).