[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate

C64H110O12 — CID 123474022

IUPAC[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
SMILESC=CC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC(CCCC(CCCCC)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C64H110O12/c1-7-13-16-18-20-21-22-23-24-25-27-33-40-50-62(68)71-53-58(54-72-63(69)51-41-34-28-31-38-46-55(73-59(65)10-4)45-37-30-26-19-17-14-8-2)76-64(70)52-42-35-29-32-39-47-57(75-61(67)12-6)49-43-48-56(44-36-15-9-3)74-60(66)11-5/h10-12,21-22,55-58H,4-9,13-20,23-54H2,1-3H3
InChIKeyOATNMDSQAVMSSU-UHFFFAOYSA-N
MW1071.57 g/mol
LogP16.89
Rot. Bonds56

About [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate

[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate (PubChem CID 123474022) has the molecular formula C64H110O12 and a molecular weight of 1071.57 g/mol. Its IUPAC name is [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate.

Molecular Properties

Compound Name[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
PubChem CID123474022
Molecular FormulaC64H110O12
Molecular Weight1071.57 g/mol
Exact Mass1070.80
IUPAC Name[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
SMILESC=CC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC(CCCC(CCCCC)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C64H110O12/c1-7-13-16-18-20-21-22-23-24-25-27-33-40-50-62(68)71-53-58(54-72-63(69)51-41-34-28-31-38-46-55(73-59(65)10-4)45-37-30-26-19-17-14-8-2)76-64(70)52-42-35-29-32-39-47-57(75-61(67)12-6)49-43-48-56(44-36-15-9-3)74-60(66)11-5/h10-12,21-22,55-58H,4-9,13-20,23-54H2,1-3H3
InChIKeyOATNMDSQAVMSSU-UHFFFAOYSA-N
XLogP16.89
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.57
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165210653
[3-nonadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165295197
[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] nonacosanoate
CID 165315121
[3-pentadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] triacontanoate
CID 165233671
[3-[(Z)-heptadec-9-enoyl]oxy-2-tricosanoyloxypropyl] triacontanoate
CID 165320170
[(2S)-2-hexadecanoyloxy-3-icosanoyloxypropyl] (Z)-tetracos-15-enoate
CID 131756538
[2-[(Z)-henicos-11-enoyl]oxy-3-icosanoyloxypropyl] tetracosanoate
CID 165281609
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] tricosanoate
CID 165259693
[1-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] icosanoate
CID 165323217
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
CID 165295122
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165182773

Frequently Asked Questions

What is the IUPAC name of [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate?
The IUPAC name of [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate (CID 123474022) is [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate.
What is the SMILES notation for [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate?
The canonical SMILES for [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate is C=CC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC(CCCC(CCCCC)OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate?
The InChIKey is OATNMDSQAVMSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H110O12/c1-7-13-16-18-20-21-22-23-24-25-27-33-40-50-62(68)71-53-58(54-72-63(69)51-41-34-28-31-38-46-55(73-59(65)10-4)45-37-30-26-19-17-14-8-2)76-64(70)52-42-35-29-32-39-47-57(75-61(67)12-6)49-43-48-56(44-36-15-9-3)74-60(66)11-5/h10-12,21-22,55-58H,4-9,13-20,23-54H2,1-3H3.
What are the key properties of [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate?
[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate has a molecular weight of 1071.57 g/mol, XLogP of 16.89, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate is sourced from PubChem (CID 123474022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).