(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate

C49H85NO4 — CID 163027690

IUPAC(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C49H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-49(52)54-47(44-50-46-40-36-35-37-41-46)45-53-48(51)42-38-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,35-37,40-41,47,50H,3-16,20-22,24-34,38-39,42-45H2,1-2H3
InChIKeyCOTKQZQCGOGFSR-UHFFFAOYSA-N
MW752.22 g/mol
LogP15.19
Rot. Bonds40

About (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate

(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate (PubChem CID 163027690) has the molecular formula C49H85NO4 and a molecular weight of 752.22 g/mol. Its IUPAC name is (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate.

Molecular Properties

Compound Name(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate
PubChem CID163027690
Molecular FormulaC49H85NO4
Molecular Weight752.22 g/mol
Exact Mass751.65
IUPAC Name(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C49H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-49(52)54-47(44-50-46-40-36-35-37-41-46)45-53-48(51)42-38-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,35-37,40-41,47,50H,3-16,20-22,24-34,38-39,42-45H2,1-2H3
InChIKeyCOTKQZQCGOGFSR-UHFFFAOYSA-N
XLogP15.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.22
LogP ≤ 515.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
CID 58948047
[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165242612
[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 131756037
[(2R)-2,3-di(octadecanoyloxy)propyl] icos-11-enoate
CID 162813645
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757880
[(2S)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-11-enoate
CID 131750533
[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138122020
(2-henicosanoyloxy-3-hexadecanoyloxypropyl) (Z)-triacont-19-enoate
CID 165239018
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] docosanoate
CID 131757231
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165317824
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138183020
[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] nonacosanoate
CID 165279643

Frequently Asked Questions

What is the IUPAC name of (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate?
The IUPAC name of (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate (CID 163027690) is (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate.
What is the SMILES notation for (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate?
The canonical SMILES for (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate?
The InChIKey is COTKQZQCGOGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-49(52)54-47(44-50-46-40-36-35-37-41-46)45-53-48(51)42-38-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,35-37,40-41,47,50H,3-16,20-22,24-34,38-39,42-45H2,1-2H3.
What are the key properties of (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate?
(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate has a molecular weight of 752.22 g/mol, XLogP of 15.19, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate is sourced from PubChem (CID 163027690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).