(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate

C59H112O6 — CID 138277793

IUPAC(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h30,32,56H,4-29,31,33-55H2,1-3H3/b32-30-
InChIKeyVCFYCJWDUSBDEZ-GCUVURNUSA-N
MW917.54 g/mol
LogP19.33
Rot. Bonds54

About (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate

(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate (PubChem CID 138277793) has the molecular formula C59H112O6 and a molecular weight of 917.54 g/mol. Its IUPAC name is (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate.

Molecular Properties

Compound Name(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate
PubChem CID138277793
Molecular FormulaC59H112O6
Molecular Weight917.54 g/mol
Exact Mass916.85
IUPAC Name(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h30,32,56H,4-29,31,33-55H2,1-3H3/b32-30-
InChIKeyVCFYCJWDUSBDEZ-GCUVURNUSA-N
XLogP19.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.54
LogP ≤ 519.33
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 (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate?
The IUPAC name of (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate (CID 138277793) is (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate.
What is the SMILES notation for (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate?
The canonical SMILES for (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate is CCCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate?
The InChIKey is VCFYCJWDUSBDEZ-GCUVURNUSA-N. The full InChI is InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h30,32,56H,4-29,31,33-55H2,1-3H3/b32-30-.
What are the key properties of (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate?
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate has a molecular weight of 917.54 g/mol, XLogP of 19.33, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate is sourced from PubChem (CID 138277793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).