1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea

C35H56N2O2Si — CID 90099908

IUPAC1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NC=CCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h16-21,23,25-28,30H,5-15,22,24,29,31H2,1-4H3,(H2,36,37,38)
InChIKeyBXSUQXDQFRKDGD-UHFFFAOYSA-N
MW564.93 g/mol
LogP8.47
Rot. Bonds20

About 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea

1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea (PubChem CID 90099908) has the molecular formula C35H56N2O2Si and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea
PubChem CID90099908
Molecular FormulaC35H56N2O2Si
Molecular Weight564.93 g/mol
Exact Mass564.41
IUPAC Name1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NC=CCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h16-21,23,25-28,30H,5-15,22,24,29,31H2,1-4H3,(H2,36,37,38)
InChIKeyBXSUQXDQFRKDGD-UHFFFAOYSA-N
XLogP8.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 58.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea?
The IUPAC name of 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea (CID 90099908) is 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea.
What is the SMILES notation for 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea?
The canonical SMILES for 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea is CCCCCNC(=O)NC=CCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea?
The InChIKey is BXSUQXDQFRKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h16-21,23,25-28,30H,5-15,22,24,29,31H2,1-4H3,(H2,36,37,38).
What are the key properties of 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea?
1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea has a molecular weight of 564.93 g/mol, XLogP of 8.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-[tert-butyl(diphenyl)silyl]oxytridec-1-enyl]-3-pentylurea is sourced from PubChem (CID 90099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).