1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

C45H83NO6 — CID 137377427

About 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide (PubChem CID 137377427) has the molecular formula C45H83NO6 and a molecular weight of 734.16 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
• PubChem CID: 137377427
• Molecular Formula: C45H83NO6
• Molecular Weight: 734.16 g/mol
• Exact Mass: 733.62
• IUPAC Name: 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO.CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
• InChI: InChI=1S/C23H46O4.C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h22,24-25H,2-21H2,1H3;6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b;7-6-,10-9-,13-12-,16-15-
• InChIKey: SXELCARQIGCKCI-GWSMSICGSA-N
• XLogP: 11.17
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.16
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide?

The IUPAC name of 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide (CID 137377427) is 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide?

The canonical SMILES for 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO.CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide?

The InChIKey is SXELCARQIGCKCI-GWSMSICGSA-N. The full InChI is InChI=1S/C23H46O4.C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h22,24-25H,2-21H2,1H3;6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b;7-6-,10-9-,13-12-,16-15-.

What are the key properties of 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide?

1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide has a molecular weight of 734.16 g/mol, XLogP of 11.17, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 137377427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).