1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea

C48H82N4O4Si — CID 159630745

About 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea

1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea (PubChem CID 159630745) has the molecular formula C48H82N4O4Si and a molecular weight of 807.29 g/mol. Its IUPAC name is 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea.

Molecular Properties

• Compound Name: 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea
• PubChem CID: 159630745
• Molecular Formula: C48H82N4O4Si
• Molecular Weight: 807.29 g/mol
• Exact Mass: 806.61
• IUPAC Name: 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea
• SMILES: CCCCCNC(=O)NCCCC/C=C\CCCCO.CCCCCNC(=O)NCCCC/C=C\CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H50N2O2Si.C16H32N2O2/c1-5-6-19-26-33-31(35)34-27-20-11-9-7-8-10-12-21-28-36-37(32(2,3)4,29-22-15-13-16-23-29)30-24-17-14-18-25-30;1-2-3-10-13-17-16(20)18-14-11-8-6-4-5-7-9-12-15-19/h7-8,13-18,22-25H,5-6,9-12,19-21,26-28H2,1-4H3,(H2,33,34,35);4-5,19H,2-3,6-15H2,1H3,(H2,17,18,20)/b8-7-;5-4-
• InChIKey: MPCAQFOBOMKILV-ZEEJSZFOSA-N
• XLogP: 10.31
• TPSA: 111.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.29
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea?

The IUPAC name of 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea (CID 159630745) is 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea.

What is the SMILES notation for 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea?

The canonical SMILES for 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCCCO.CCCCCNC(=O)NCCCC/C=C\CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea?

The InChIKey is MPCAQFOBOMKILV-ZEEJSZFOSA-N. The full InChI is InChI=1S/C32H50N2O2Si.C16H32N2O2/c1-5-6-19-26-33-31(35)34-27-20-11-9-7-8-10-12-21-28-36-37(32(2,3)4,29-22-15-13-16-23-29)30-24-17-14-18-25-30;1-2-3-10-13-17-16(20)18-14-11-8-6-4-5-7-9-12-15-19/h7-8,13-18,22-25H,5-6,9-12,19-21,26-28H2,1-4H3,(H2,33,34,35);4-5,19H,2-3,6-15H2,1H3,(H2,17,18,20)/b8-7-;5-4-.

What are the key properties of 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea?

1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea has a molecular weight of 807.29 g/mol, XLogP of 10.31, 30 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea is sourced from PubChem (CID 159630745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).