1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate

C53H100O6 — CID 11308890

IUPAC1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
InChIKeyFDCOHGHEADZEGF-QPLCGJKRSA-N
MW833.38 g/mol
LogP16.98
Rot. Bonds48

About 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate

1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate (PubChem CID 11308890) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate
PubChem CID11308890
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
InChIKeyFDCOHGHEADZEGF-QPLCGJKRSA-N
XLogP16.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 516.98
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
Ethyl Oleate
CID 5363269
Monolinolein
CID 6436630
Glyceryl Monooleate
CID 5283468
Trilinolein
CID 5322095
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
2-Oleoylglycerol
CID 5319879
Glyceryl Trierucate
CID 5463075
Polyoxyethylene dioleate
CID 5378708
Glyceryl Ricinoleate
CID 6433266
2-Linoleoylglycerol
CID 5365676

Frequently Asked Questions

What is the IUPAC name of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate (CID 11308890) is 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate?
The InChIKey is FDCOHGHEADZEGF-QPLCGJKRSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-.
What are the key properties of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate?
1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 11308890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).