2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate

C44H85NO4 — CID 54294856

IUPAC2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-41-43(42-49-44(46)37-38-45(3)4)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42H2,1-4H3
InChIKeySABXSTOIIOMSLI-UHFFFAOYSA-N
MW692.17 g/mol
LogP12.96
Rot. Bonds40

About 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate

2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate (PubChem CID 54294856) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
PubChem CID54294856
Molecular FormulaC44H85NO4
Molecular Weight692.17 g/mol
Exact Mass691.65
IUPAC Name2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-41-43(42-49-44(46)37-38-45(3)4)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42H2,1-4H3
InChIKeySABXSTOIIOMSLI-UHFFFAOYSA-N
XLogP12.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 512.96
H-Bond Donors ≤ 50
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

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762358
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 131765684
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate?
The IUPAC name of 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate (CID 54294856) is 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate.
What is the SMILES notation for 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate?
The canonical SMILES for 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate is CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCN(C)C)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate?
The InChIKey is SABXSTOIIOMSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-41-43(42-49-44(46)37-38-45(3)4)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43H,5-18,23-42H2,1-4H3.
What are the key properties of 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate?
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate has a molecular weight of 692.17 g/mol, XLogP of 12.96, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 54294856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).