(E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid

C28H40O5 — CID 139588797

About (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid

(E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid (PubChem CID 139588797) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid
• PubChem CID: 139588797
• Molecular Formula: C28H40O5
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.29
• IUPAC Name: (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic 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)O)/C(C)=C\C=C(C)C
• InChI: InChI=1S/C28H40O5/c1-22(2)16-18-24(4)26(33-5)15-13-11-9-7-6-8-10-12-14-23(3)17-19-25(20-27(29)30)21-28(31)32/h7,9-13,16-20,23,26H,6,8,14-15,21H2,1-5H3,(H,29,30)(H,31,32)/b9-7+,12-10+,13-11-,19-17+,24-18-,25-20-/t23-,26+/m0/s1
• InChIKey: GYDAWNYQSVBMMP-ZJDVEIHBSA-N
• XLogP: 6.82
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid?

The IUPAC name of (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid (CID 139588797) is (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid.

What is the SMILES notation for (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid?

The canonical SMILES for (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic 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)O)/C(C)=C\C=C(C)C.

What is the InChIKey of (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid?

The InChIKey is GYDAWNYQSVBMMP-ZJDVEIHBSA-N. The full InChI is InChI=1S/C28H40O5/c1-22(2)16-18-24(4)26(33-5)15-13-11-9-7-6-8-10-12-14-23(3)17-19-25(20-27(29)30)21-28(31)32/h7,9-13,16-20,23,26H,6,8,14-15,21H2,1-5H3,(H,29,30)(H,31,32)/b9-7+,12-10+,13-11-,19-17+,24-18-,25-20-/t23-,26+/m0/s1.

What are the key properties of (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid?

(E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid has a molecular weight of 456.62 g/mol, XLogP of 6.82, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid is sourced from PubChem (CID 139588797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).