1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea

C34H54N2O2Si — CID 90098409

IUPAC1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H54N2O2Si/c1-5-6-21-28-35-33(37)36-29-22-13-11-9-7-8-10-12-14-23-30-38-39(34(2,3)4,31-24-17-15-18-25-31)32-26-19-16-20-27-32/h7,9,15-20,24-27H,5-6,8,10-14,21-23,28-30H2,1-4H3,(H2,35,36,37)/b9-7-
InChIKeyZBVMYJUYHNFXFP-CLFYSBASSA-N
MW550.90 g/mol
LogP7.73
Rot. Bonds19

About 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea

1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea (PubChem CID 90098409) has the molecular formula C34H54N2O2Si and a molecular weight of 550.90 g/mol. Its IUPAC name is 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea
PubChem CID90098409
Molecular FormulaC34H54N2O2Si
Molecular Weight550.90 g/mol
Exact Mass550.40
IUPAC Name1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H54N2O2Si/c1-5-6-21-28-35-33(37)36-29-22-13-11-9-7-8-10-12-14-23-30-38-39(34(2,3)4,31-24-17-15-18-25-31)32-26-19-16-20-27-32/h7,9,15-20,24-27H,5-6,8,10-14,21-23,28-30H2,1-4H3,(H2,35,36,37)/b9-7-
InChIKeyZBVMYJUYHNFXFP-CLFYSBASSA-N
XLogP7.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 57.73
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)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea (CID 90098409) is 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea?
The InChIKey is ZBVMYJUYHNFXFP-CLFYSBASSA-N. The full InChI is InChI=1S/C34H54N2O2Si/c1-5-6-21-28-35-33(37)36-29-22-13-11-9-7-8-10-12-14-23-30-38-39(34(2,3)4,31-24-17-15-18-25-31)32-26-19-16-20-27-32/h7,9,15-20,24-27H,5-6,8,10-14,21-23,28-30H2,1-4H3,(H2,35,36,37)/b9-7-.
What are the key properties of 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea?
1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea has a molecular weight of 550.90 g/mol, XLogP of 7.73, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-3-pentylurea is sourced from PubChem (CID 90098409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).