4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate

C54H97NO12 — CID 122403372

IUPAC4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC(=O)OCCOCCOCCOC(=O)CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H97NO12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(56)65-47-49(67-54(60)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-66-52(58)38-37-51(57)63-45-43-61-41-42-62-44-46-64-53(59)39-40-55(3)4/h19-22,49H,5-18,23-48H2,1-4H3/b21-19-,22-20-/t49-/m1/s1
InChIKeyWLXUFFQOCAVDPR-QFAUJDCOSA-N
MW952.36 g/mol
LogP11.91
Rot. Bonds50

About 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate

4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate (PubChem CID 122403372) has the molecular formula C54H97NO12 and a molecular weight of 952.36 g/mol. Its IUPAC name is 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate
PubChem CID122403372
Molecular FormulaC54H97NO12
Molecular Weight952.36 g/mol
Exact Mass951.70
IUPAC Name4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC(=O)OCCOCCOCCOC(=O)CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H97NO12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(56)65-47-49(67-54(60)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-66-52(58)38-37-51(57)63-45-43-61-41-42-62-44-46-64-53(59)39-40-55(3)4/h19-22,49H,5-18,23-48H2,1-4H3/b21-19-,22-20-/t49-/m1/s1
InChIKeyWLXUFFQOCAVDPR-QFAUJDCOSA-N
XLogP11.91
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.36
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate 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-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate?
The IUPAC name of 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate (CID 122403372) is 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate.
What is the SMILES notation for 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate?
The canonical SMILES for 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC(=O)OCCOCCOCCOC(=O)CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate?
The InChIKey is WLXUFFQOCAVDPR-QFAUJDCOSA-N. The full InChI is InChI=1S/C54H97NO12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(56)65-47-49(67-54(60)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-66-52(58)38-37-51(57)63-45-43-61-41-42-62-44-46-64-53(59)39-40-55(3)4/h19-22,49H,5-18,23-48H2,1-4H3/b21-19-,22-20-/t49-/m1/s1.
What are the key properties of 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate?
4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate has a molecular weight of 952.36 g/mol, XLogP of 11.91, 50 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate is sourced from PubChem (CID 122403372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).