1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea

C33H52N2O2Si — CID 90099855

IUPAC1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H52N2O2Si/c1-5-6-20-27-34-32(36)35-28-21-12-10-8-7-9-11-13-22-29-37-38(33(2,3)4,30-23-16-14-17-24-30)31-25-18-15-19-26-31/h7-8,14-19,23-26H,5-6,9-13,20-22,27-29H2,1-4H3,(H2,34,35,36)/b8-7-
InChIKeyHUXDBQOLXSFUSA-FPLPWBNLSA-N
MW536.88 g/mol
LogP7.34
Rot. Bonds18

About 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea

1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea (PubChem CID 90099855) has the molecular formula C33H52N2O2Si and a molecular weight of 536.88 g/mol. Its IUPAC name is 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea
PubChem CID90099855
Molecular FormulaC33H52N2O2Si
Molecular Weight536.88 g/mol
Exact Mass536.38
IUPAC Name1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H52N2O2Si/c1-5-6-20-27-34-32(36)35-28-21-12-10-8-7-9-11-13-22-29-37-38(33(2,3)4,30-23-16-14-17-24-30)31-25-18-15-19-26-31/h7-8,14-19,23-26H,5-6,9-13,20-22,27-29H2,1-4H3,(H2,34,35,36)/b8-7-
InChIKeyHUXDBQOLXSFUSA-FPLPWBNLSA-N
XLogP7.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea (CID 90099855) is 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea?
The InChIKey is HUXDBQOLXSFUSA-FPLPWBNLSA-N. The full InChI is InChI=1S/C33H52N2O2Si/c1-5-6-20-27-34-32(36)35-28-21-12-10-8-7-9-11-13-22-29-37-38(33(2,3)4,30-23-16-14-17-24-30)31-25-18-15-19-26-31/h7-8,14-19,23-26H,5-6,9-13,20-22,27-29H2,1-4H3,(H2,34,35,36)/b8-7-.
What are the key properties of 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea?
1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea has a molecular weight of 536.88 g/mol, XLogP of 7.34, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-enyl]-3-pentylurea is sourced from PubChem (CID 90099855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).