2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid

C29H45NO9Si — CID 58421915

About 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid

2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid (PubChem CID 58421915) has the molecular formula C29H45NO9Si and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid
• PubChem CID: 58421915
• Molecular Formula: C29H45NO9Si
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.29
• IUPAC Name: 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid
• SMILES: C=CC(C)C/C=C/C(Cc1cc(OCOCC)cc(OCOCC)c1C(=O)OCC[Si](C)(C)C)=N\OCC(=O)O
• InChI: InChI=1S/C29H45NO9Si/c1-8-22(4)12-11-13-24(30-39-19-27(31)32)16-23-17-25(37-20-34-9-2)18-26(38-21-35-10-3)28(23)29(33)36-14-15-40(5,6)7/h8,11,13,17-18,22H,1,9-10,12,14-16,19-21H2,2-7H3,(H,31,32)/b13-11+,30-24+
• InChIKey: QAEXLEWUUDGAJL-NZGMUHMVSA-N
• XLogP: 5.70
• TPSA: 122.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid (CID 58421915) is 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid is C=CC(C)C/C=C/C(Cc1cc(OCOCC)cc(OCOCC)c1C(=O)OCC[Si](C)(C)C)=N\OCC(=O)O.

What is the InChIKey of 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid?

The InChIKey is QAEXLEWUUDGAJL-NZGMUHMVSA-N. The full InChI is InChI=1S/C29H45NO9Si/c1-8-22(4)12-11-13-24(30-39-19-27(31)32)16-23-17-25(37-20-34-9-2)18-26(38-21-35-10-3)28(23)29(33)36-14-15-40(5,6)7/h8,11,13,17-18,22H,1,9-10,12,14-16,19-21H2,2-7H3,(H,31,32)/b13-11+,30-24+.

What are the key properties of 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid?

2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid has a molecular weight of 579.76 g/mol, XLogP of 5.70, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(3E)-1-[3,5-bis(ethoxymethoxy)-2-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-3,7-dien-2-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 58421915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).