2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid

C29H44O4S2 — CID 154481799

About 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid (PubChem CID 154481799) has the molecular formula C29H44O4S2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid
• PubChem CID: 154481799
• Molecular Formula: C29H44O4S2
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCC1(C)CCSS1)C(=O)O
• InChI: InChI=1S/C29H44O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)33-26(28(31)32)21-20-23-29(2)24-25-34-35-29/h4-5,7-8,10-11,13-14,16-17,26H,3,6,9,12,15,18-25H2,1-2H3,(H,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: SORCNWWXDLVBEH-JEBPEJKESA-N
• XLogP: 8.62
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid?

The IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid (CID 154481799) is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid.

What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid?

The canonical SMILES for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCC1(C)CCSS1)C(=O)O.

What is the InChIKey of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid?

The InChIKey is SORCNWWXDLVBEH-JEBPEJKESA-N. The full InChI is InChI=1S/C29H44O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)33-26(28(31)32)21-20-23-29(2)24-25-34-35-29/h4-5,7-8,10-11,13-14,16-17,26H,3,6,9,12,15,18-25H2,1-2H3,(H,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-.

What are the key properties of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid?

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid has a molecular weight of 520.80 g/mol, XLogP of 8.62, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-(3-methyldithiolan-3-yl)pentanoic acid is sourced from PubChem (CID 154481799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).