2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal

C17H36O2Si — CID 18790891

IUPAC2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal
SMILESCCCCC(C=O)CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2Si/c1-7-8-12-16(15-18)13-10-9-11-14-19-20(5,6)17(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyVEPWWEYXUGHADW-UHFFFAOYSA-N
MW300.56 g/mol
LogP5.57
Rot. Bonds11

About 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal

2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal (PubChem CID 18790891) has the molecular formula C17H36O2Si and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal.

Molecular Properties

Compound Name2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal
PubChem CID18790891
Molecular FormulaC17H36O2Si
Molecular Weight300.56 g/mol
Exact Mass300.25
IUPAC Name2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal
SMILESCCCCC(C=O)CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2Si/c1-7-8-12-16(15-18)13-10-9-11-14-19-20(5,6)17(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyVEPWWEYXUGHADW-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal?
The IUPAC name of 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal (CID 18790891) is 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal.
What is the SMILES notation for 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal?
The canonical SMILES for 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal is CCCCC(C=O)CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal?
The InChIKey is VEPWWEYXUGHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2Si/c1-7-8-12-16(15-18)13-10-9-11-14-19-20(5,6)17(2,3)4/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal?
2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal has a molecular weight of 300.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[tert-butyl(dimethyl)silyl]oxyheptanal is sourced from PubChem (CID 18790891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).