(Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid

C33H47NO8 — CID 167089237

About (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid

(Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid (PubChem CID 167089237) has the molecular formula C33H47NO8 and a molecular weight of 585.74 g/mol. Its IUPAC name is (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid
• PubChem CID: 167089237
• Molecular Formula: C33H47NO8
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.33
• IUPAC Name: (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid
• SMILES: CCCCCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)CCN2CCOCC2/C(=C/C(=O)O)C(=O)O)c1
• InChI: InChI=1S/C33H47NO8/c1-6-7-8-12-25-19-29(40-5)26(14-13-24(4)11-9-10-23(2)3)30(20-25)42-32(37)15-16-34-17-18-41-22-28(34)27(33(38)39)21-31(35)36/h10,13,19-21,28H,6-9,11-12,14-18,22H2,1-5H3,(H,35,36)(H,38,39)/b24-13+,27-21-
• InChIKey: MNLNKQQTHYHOIY-FVTKGJGMSA-N
• XLogP: 5.76
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid?

The IUPAC name of (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid (CID 167089237) is (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid.

What is the SMILES notation for (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid?

The canonical SMILES for (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid is CCCCCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC(=O)CCN2CCOCC2/C(=C/C(=O)O)C(=O)O)c1.

What is the InChIKey of (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid?

The InChIKey is MNLNKQQTHYHOIY-FVTKGJGMSA-N. The full InChI is InChI=1S/C33H47NO8/c1-6-7-8-12-25-19-29(40-5)26(14-13-24(4)11-9-10-23(2)3)30(20-25)42-32(37)15-16-34-17-18-41-22-28(34)27(33(38)39)21-31(35)36/h10,13,19-21,28H,6-9,11-12,14-18,22H2,1-5H3,(H,35,36)(H,38,39)/b24-13+,27-21-.

What are the key properties of (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid?

(Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid has a molecular weight of 585.74 g/mol, XLogP of 5.76, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-[3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenoxy]-3-oxopropyl]morpholin-3-yl]but-2-enedioic acid is sourced from PubChem (CID 167089237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).