(16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid

C34H54O4 — CID 135338294

About (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid

(16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid (PubChem CID 135338294) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid.

Molecular Properties

• Compound Name: (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid
• PubChem CID: 135338294
• Molecular Formula: C34H54O4
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40
• IUPAC Name: (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid
• SMILES: CC/C=C\CC(O)C#C/C=C\C=C/C(O)C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C34H54O4/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38/h3,12,14,18,20-23,25,30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38)/b14-12-,21-20-,22-3-,23-18-,30-25-
• InChIKey: KAVBYLPDLVTWIX-QAJQFMPQSA-N
• XLogP: 8.62
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.80
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid?

The IUPAC name of (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid (CID 135338294) is (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid.

What is the SMILES notation for (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid?

The canonical SMILES for (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid is CC/C=C\CC(O)C#C/C=C\C=C/C(O)C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid?

The InChIKey is KAVBYLPDLVTWIX-QAJQFMPQSA-N. The full InChI is InChI=1S/C34H54O4/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38/h3,12,14,18,20-23,25,30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38)/b14-12-,21-20-,22-3-,23-18-,30-25-.

What are the key properties of (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid?

(16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid has a molecular weight of 526.80 g/mol, XLogP of 8.62, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid is sourced from PubChem (CID 135338294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).