methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate

C33H54O3 — CID 153310865

About methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate

methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate (PubChem CID 153310865) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate.

Molecular Properties

• Compound Name: methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
• PubChem CID: 153310865
• Molecular Formula: C33H54O3
• Molecular Weight: 498.79 g/mol
• Exact Mass: 498.41
• IUPAC Name: methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C33H54O3/c1-3-4-26-29-32(34)30-27-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-28-31-33(35)36-2/h4-6,10,12,16,18,22,24,26-27,30,32,34H,3,7-9,11,13-15,17,19-21,23,25,28-29,31H2,1-2H3/b6-5-,12-10-,18-16-,24-22-,26-4-,30-27+/t32-/m0/s1
• InChIKey: VAAOXSTTXNVHDV-UPYJLDOZSA-N
• XLogP: 9.51
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.79
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The IUPAC name of methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate (CID 153310865) is methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate.

What is the SMILES notation for methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The canonical SMILES for methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC.

What is the InChIKey of methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The InChIKey is VAAOXSTTXNVHDV-UPYJLDOZSA-N. The full InChI is InChI=1S/C33H54O3/c1-3-4-26-29-32(34)30-27-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-28-31-33(35)36-2/h4-6,10,12,16,18,22,24,26-27,30,32,34H,3,7-9,11,13-15,17,19-21,23,25,28-29,31H2,1-2H3/b6-5-,12-10-,18-16-,24-22-,26-4-,30-27+/t32-/m0/s1.

What are the key properties of methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate has a molecular weight of 498.79 g/mol, XLogP of 9.51, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate is sourced from PubChem (CID 153310865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).