benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate

C32H55NO5Si — CID 10698140

About benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate

benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate (PubChem CID 10698140) has the molecular formula C32H55NO5Si and a molecular weight of 561.88 g/mol. Its IUPAC name is benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate.

Molecular Properties

• Compound Name: benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate
• PubChem CID: 10698140
• Molecular Formula: C32H55NO5Si
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.38
• IUPAC Name: benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate
• SMILES: CC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)C(C)(C)CCC/C=C\CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H55NO5Si/c1-30(2,3)38-29(35)33(24-25-37-39(9,10)31(4,5)6)32(7,8)23-19-14-12-11-13-18-22-28(34)36-26-27-20-16-15-17-21-27/h11-12,15-17,20-21H,13-14,18-19,22-26H2,1-10H3/b12-11-
• InChIKey: OTFNAQGKEVHEIN-QXMHVHEDSA-N
• XLogP: 8.66
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate?

The IUPAC name of benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate (CID 10698140) is benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate.

What is the SMILES notation for benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate?

The canonical SMILES for benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate is CC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)C(C)(C)CCC/C=C\CCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate?

The InChIKey is OTFNAQGKEVHEIN-QXMHVHEDSA-N. The full InChI is InChI=1S/C32H55NO5Si/c1-30(2,3)38-29(35)33(24-25-37-39(9,10)31(4,5)6)32(7,8)23-19-14-12-11-13-18-22-28(34)36-26-27-20-16-15-17-21-27/h11-12,15-17,20-21H,13-14,18-19,22-26H2,1-10H3/b12-11-.

What are the key properties of benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate?

benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate has a molecular weight of 561.88 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate is sourced from PubChem (CID 10698140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).