(16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid

C34H54O3 — CID 153310860

About (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid

(16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid (PubChem CID 153310860) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid.

Molecular Properties

• Compound Name: (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid
• PubChem CID: 153310860
• Molecular Formula: C34H54O3
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.41
• IUPAC Name: (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid
• SMILES: CC/C=C\C[C@H](O)/C=C/C#CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C34H54O3/c1-2-3-27-30-33(35)31-28-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-29-32-34(36)37/h3,5,7,11,13,17,19,27-28,31,33,35H,2,4,6,8-10,12,14-16,18,20-22,24,26,29-30,32H2,1H3,(H,36,37)/b7-5-,13-11-,19-17-,27-3-,31-28+/t33-/m0/s1
• InChIKey: BLTPJRBFWKBMEF-IZGSEIBESA-N
• XLogP: 9.65
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.80
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid (CID 153310860) is (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid.

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

The canonical SMILES for (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid is CC/C=C\C[C@H](O)/C=C/C#CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O.

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

The InChIKey is BLTPJRBFWKBMEF-IZGSEIBESA-N. The full InChI is InChI=1S/C34H54O3/c1-2-3-27-30-33(35)31-28-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-29-32-34(36)37/h3,5,7,11,13,17,19,27-28,31,33,35H,2,4,6,8-10,12,14-16,18,20-22,24,26,29-30,32H2,1H3,(H,36,37)/b7-5-,13-11-,19-17-,27-3-,31-28+/t33-/m0/s1.

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

(16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid has a molecular weight of 510.80 g/mol, XLogP of 9.65, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoic acid is sourced from PubChem (CID 153310860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).