[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate

C60H111NO7 — CID 59859085

IUPAC[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)C(=O)NCCC
InChIInChI=1S/C60H111NO7/c1-5-9-12-15-18-21-24-27-29-32-35-38-41-44-47-50-57(63)67-54-60(59(65)61-52-8-4,53-66-56(62)49-46-43-40-37-34-31-26-23-20-17-14-11-7-3)55-68-58(64)51-48-45-42-39-36-33-30-28-25-22-19-16-13-10-6-2/h27-30H,5-26,31-55H2,1-4H3,(H,61,65)/b29-27-,30-28-
InChIKeyGWFPBTWEXZXWTE-ZUELCTOOSA-N
MW958.55 g/mol
LogP17.68
Rot. Bonds53

About [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate

[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate (PubChem CID 59859085) has the molecular formula C60H111NO7 and a molecular weight of 958.55 g/mol. Its IUPAC name is [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate
PubChem CID59859085
Molecular FormulaC60H111NO7
Molecular Weight958.55 g/mol
Exact Mass957.84
IUPAC Name[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)C(=O)NCCC
InChIInChI=1S/C60H111NO7/c1-5-9-12-15-18-21-24-27-29-32-35-38-41-44-47-50-57(63)67-54-60(59(65)61-52-8-4,53-66-56(62)49-46-43-40-37-34-31-26-23-20-17-14-11-7-3)55-68-58(64)51-48-45-42-39-36-33-30-28-25-22-19-16-13-10-6-2/h27-30H,5-26,31-55H2,1-4H3,(H,61,65)/b29-27-,30-28-
InChIKeyGWFPBTWEXZXWTE-ZUELCTOOSA-N
XLogP17.68
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.55
LogP ≤ 517.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
CID 54417078
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
propyl (Z)-octadec-9-enoate
CID 5356106

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate (CID 59859085) is [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)C(=O)NCCC.
What is the InChIKey of [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate?
The InChIKey is GWFPBTWEXZXWTE-ZUELCTOOSA-N. The full InChI is InChI=1S/C60H111NO7/c1-5-9-12-15-18-21-24-27-29-32-35-38-41-44-47-50-57(63)67-54-60(59(65)61-52-8-4,53-66-56(62)49-46-43-40-37-34-31-26-23-20-17-14-11-7-3)55-68-58(64)51-48-45-42-39-36-33-30-28-25-22-19-16-13-10-6-2/h27-30H,5-26,31-55H2,1-4H3,(H,61,65)/b29-27-,30-28-.
What are the key properties of [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate?
[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate has a molecular weight of 958.55 g/mol, XLogP of 17.68, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 59859085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).