[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate

C67H128O6 — CID 131756033

IUPAC[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,29,64H,4-25,27-28,30-63H2,1-3H3/b29-26-/t64-/m0/s1
InChIKeyBSCMOURDXACAIY-ARILNZPQSA-N
MW1029.75 g/mol
LogP22.45
Rot. Bonds62

About [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate

[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate (PubChem CID 131756033) has the molecular formula C67H128O6 and a molecular weight of 1029.75 g/mol. Its IUPAC name is [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate
PubChem CID131756033
Molecular FormulaC67H128O6
Molecular Weight1029.75 g/mol
Exact Mass1028.97
IUPAC Name[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,29,64H,4-25,27-28,30-63H2,1-3H3/b29-26-/t64-/m0/s1
InChIKeyBSCMOURDXACAIY-ARILNZPQSA-N
XLogP22.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.75
LogP ≤ 522.45
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 [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate?
The IUPAC name of [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate (CID 131756033) is [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate.
What is the SMILES notation for [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate?
The canonical SMILES for [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate?
The InChIKey is BSCMOURDXACAIY-ARILNZPQSA-N. The full InChI is InChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,29,64H,4-25,27-28,30-63H2,1-3H3/b29-26-/t64-/m0/s1.
What are the key properties of [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate?
[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate has a molecular weight of 1029.75 g/mol, XLogP of 22.45, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 131756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).