[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate

C51H94O6 — CID 163038429

IUPAC[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
InChIInChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/t48-/m1/s1
InChIKeyRUOVJPPUXXFZPC-QSCHNALKSA-N
MW803.31 g/mol
LogP15.98
Rot. Bonds45

About [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate

[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate (PubChem CID 163038429) has the molecular formula C51H94O6 and a molecular weight of 803.31 g/mol. Its IUPAC name is [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate
PubChem CID163038429
Molecular FormulaC51H94O6
Molecular Weight803.31 g/mol
Exact Mass802.71
IUPAC Name[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
InChIInChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/t48-/m1/s1
InChIKeyRUOVJPPUXXFZPC-QSCHNALKSA-N
XLogP15.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.31
LogP ≤ 515.98
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

[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 [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate?
The IUPAC name of [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate (CID 163038429) is [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate.
What is the SMILES notation for [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate?
The canonical SMILES for [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate is CCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC.
What is the InChIKey of [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate?
The InChIKey is RUOVJPPUXXFZPC-QSCHNALKSA-N. The full InChI is InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/t48-/m1/s1.
What are the key properties of [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate?
[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate has a molecular weight of 803.31 g/mol, XLogP of 15.98, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate is sourced from PubChem (CID 163038429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).