[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate

C61H112O6 — CID 11388980

IUPAC[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCC/C=C/CCCCCCCC)OC(=O)C(C)CCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C61H112O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55(4)58(62)65-53-61(7,67-60(64)57(6)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)54-66-59(63)56(5)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2/h29-34,55-57H,8-28,35-54H2,1-7H3/b32-29-,33-30+,34-31+
InChIKeyPPNHXHUHPNMVMF-CKKIAZJSSA-N
MW941.56 g/mol
LogP19.23
Rot. Bonds50

About [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate

[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate (PubChem CID 11388980) has the molecular formula C61H112O6 and a molecular weight of 941.56 g/mol. Its IUPAC name is [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate.

Molecular Properties

Compound Name[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
PubChem CID11388980
Molecular FormulaC61H112O6
Molecular Weight941.56 g/mol
Exact Mass940.85
IUPAC Name[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCC/C=C/CCCCCCCC)OC(=O)C(C)CCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C61H112O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55(4)58(62)65-53-61(7,67-60(64)57(6)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)54-66-59(63)56(5)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2/h29-34,55-57H,8-28,35-54H2,1-7H3/b32-29-,33-30+,34-31+
InChIKeyPPNHXHUHPNMVMF-CKKIAZJSSA-N
XLogP19.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.56
LogP ≤ 519.23
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 [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate with MolForge

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Related Compounds

[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
nitro (Z)-2-methyloctadec-9-enoate
CID 174696597
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
(E)-2-methyloctadec-9-enamide
CID 19371032
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
2-methylicosa-11,14-dienamide
CID 175746328
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate?
The IUPAC name of [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate (CID 11388980) is [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate.
What is the SMILES notation for [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate?
The canonical SMILES for [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCC/C=C/CCCCCCCC)OC(=O)C(C)CCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate?
The InChIKey is PPNHXHUHPNMVMF-CKKIAZJSSA-N. The full InChI is InChI=1S/C61H112O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-55(4)58(62)65-53-61(7,67-60(64)57(6)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)54-66-59(63)56(5)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2/h29-34,55-57H,8-28,35-54H2,1-7H3/b32-29-,33-30+,34-31+.
What are the key properties of [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate?
[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate has a molecular weight of 941.56 g/mol, XLogP of 19.23, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate is sourced from PubChem (CID 11388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).