[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate

C40H70O3 — CID 175476714

About [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate

[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate (PubChem CID 175476714) has the molecular formula C40H70O3 and a molecular weight of 599.00 g/mol. Its IUPAC name is [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate.

Molecular Properties

• Compound Name: [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
• PubChem CID: 175476714
• Molecular Formula: C40H70O3
• Molecular Weight: 599.00 g/mol
• Exact Mass: 598.53
• IUPAC Name: [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(=O)CCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,30,32H,3-4,6,8-10,12,14-16,18,20-29,31,33-38H2,1-2H3/b7-5-,13-11-,19-17-,32-30-
• InChIKey: YNODTQQMZVYNLO-UJZWKTFRSA-N
• XLogP: 13.24
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate?

The IUPAC name of [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate (CID 175476714) is [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate.

What is the SMILES notation for [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate?

The canonical SMILES for [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(=O)CCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate?

The InChIKey is YNODTQQMZVYNLO-UJZWKTFRSA-N. The full InChI is InChI=1S/C40H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,30,32H,3-4,6,8-10,12,14-16,18,20-29,31,33-38H2,1-2H3/b7-5-,13-11-,19-17-,32-30-.

What are the key properties of [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate?

[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate has a molecular weight of 599.00 g/mol, XLogP of 13.24, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate is sourced from PubChem (CID 175476714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).