2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

C32H47NO10 — CID 10698909

About 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid

2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (PubChem CID 10698909) has the molecular formula C32H47NO10 and a molecular weight of 605.73 g/mol. Its IUPAC name is 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• PubChem CID: 10698909
• Molecular Formula: C32H47NO10
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.32
• IUPAC Name: 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(36)37)29(38)33-27(30(39)43-2)21-23-17-19-25(35)20-18-23/h13,16-20,26-27,35,42H,3-12,14-15,21-22H2,1-2H3,(H,33,38)(H,36,37)(H,40,41)/b16-13+
• InChIKey: QFYTYMRGQGQQAI-DTQAZKPQSA-N
• XLogP: 4.33
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The IUPAC name of 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid (CID 10698909) is 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid.

What is the SMILES notation for 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The canonical SMILES for 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)C(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

The InChIKey is QFYTYMRGQGQQAI-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(36)37)29(38)33-27(30(39)43-2)21-23-17-19-25(35)20-18-23/h13,16-20,26-27,35,42H,3-12,14-15,21-22H2,1-2H3,(H,33,38)(H,36,37)(H,40,41)/b16-13+.

What are the key properties of 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid?

2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid has a molecular weight of 605.73 g/mol, XLogP of 4.33, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 10698909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).