benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate

C49H80O4 — CID 58069647

About benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate

benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate (PubChem CID 58069647) has the molecular formula C49H80O4 and a molecular weight of 733.17 g/mol. Its IUPAC name is benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
• PubChem CID: 58069647
• Molecular Formula: C49H80O4
• Molecular Weight: 733.17 g/mol
• Exact Mass: 732.61
• IUPAC Name: benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCC(=O)OCc2ccccc2)O1
• InChI: InChI=1S/C49H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42-49(43-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-45-47(53-49)40-41-48(50)51-44-46-38-34-33-35-39-46/h11-14,17-20,33-35,38-39,47H,3-10,15-16,21-32,36-37,40-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t47-/m0/s1
• InChIKey: HIRLJJSTVZOECJ-DBGDCHCHSA-N
• XLogP: 15.03
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.17
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate?

The IUPAC name of benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate (CID 58069647) is benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate.

What is the SMILES notation for benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate?

The canonical SMILES for benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCC(=O)OCc2ccccc2)O1.

What is the InChIKey of benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate?

The InChIKey is HIRLJJSTVZOECJ-DBGDCHCHSA-N. The full InChI is InChI=1S/C49H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42-49(43-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-45-47(53-49)40-41-48(50)51-44-46-38-34-33-35-39-46/h11-14,17-20,33-35,38-39,47H,3-10,15-16,21-32,36-37,40-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t47-/m0/s1.

What are the key properties of benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate?

benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate has a molecular weight of 733.17 g/mol, XLogP of 15.03, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 58069647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).