(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid

C28H38O6 — CID 11511137

About (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid (PubChem CID 11511137) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid.

Molecular Properties

• Compound Name: (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid
• PubChem CID: 11511137
• Molecular Formula: C28H38O6
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.27
• IUPAC Name: (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid
• SMILES: CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC=O)/C(C)=C\C=C(/C)C(=O)O
• InChI: InChI=1S/C28H38O6/c1-22(15-18-25(19-20-29)21-27(30)31)13-11-9-7-5-6-8-10-12-14-26(34-4)23(2)16-17-24(3)28(32)33/h6,8-12,15-18,20-22,26H,5,7,13-14,19H2,1-4H3,(H,30,31)(H,32,33)/b8-6+,11-9+,12-10-,18-15+,23-16-,24-17+,25-21+/t22-,26+/m0/s1
• InChIKey: WKKDQQYMTBNSIG-XZGYVVSRSA-N
• XLogP: 6.00
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid?

The IUPAC name of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid (CID 11511137) is (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid.

What is the SMILES notation for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid?

The canonical SMILES for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid is CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC=O)/C(C)=C\C=C(/C)C(=O)O.

What is the InChIKey of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid?

The InChIKey is WKKDQQYMTBNSIG-XZGYVVSRSA-N. The full InChI is InChI=1S/C28H38O6/c1-22(15-18-25(19-20-29)21-27(30)31)13-11-9-7-5-6-8-10-12-14-26(34-4)23(2)16-17-24(3)28(32)33/h6,8-12,15-18,20-22,26H,5,7,13-14,19H2,1-4H3,(H,30,31)(H,32,33)/b8-6+,11-9+,12-10-,18-15+,23-16-,24-17+,25-21+/t22-,26+/m0/s1.

What are the key properties of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid?

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid has a molecular weight of 470.61 g/mol, XLogP of 6.00, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid is sourced from PubChem (CID 11511137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).