[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

C51H88O5 — CID 164501597

About [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate (PubChem CID 164501597) has the molecular formula C51H88O5 and a molecular weight of 781.26 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 164501597
• Molecular Formula: C51H88O5
• Molecular Weight: 781.26 g/mol
• Exact Mass: 780.66
• IUPAC Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C51H88O5/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-24,26-27,31,34,49H,4-6,8-9,11-13,15,18,20-22,25,28-30,32-33,35-48H2,1-3H3/b10-7-,17-14-,19-16-,24-23-,27-26-,34-31-
• InChIKey: ZILHQDAPXVXEKK-VPQUELFZSA-N
• XLogP: 15.56
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.26
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate (CID 164501597) is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The InChIKey is ZILHQDAPXVXEKK-VPQUELFZSA-N. The full InChI is InChI=1S/C51H88O5/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-24,26-27,31,34,49H,4-6,8-9,11-13,15,18,20-22,25,28-30,32-33,35-48H2,1-3H3/b10-7-,17-14-,19-16-,24-23-,27-26-,34-31-.

What are the key properties of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate has a molecular weight of 781.26 g/mol, XLogP of 15.56, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 164501597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).