(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal

C24H48O2Si — CID 10453377

IUPAC(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal
SMILESCCCCCCC(CCCCCC/C=C/CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O2Si/c1-7-8-9-17-20-23(26-27(5,6)24(2,3)4)21-18-15-13-11-10-12-14-16-19-22-25/h12,14,22-23H,7-11,13,15-21H2,1-6H3/b14-12+
InChIKeyOXWUBPNMUCDDLH-WYMLVPIESA-N
MW396.73 g/mol
LogP8.22
Rot. Bonds17

About (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal

(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal (PubChem CID 10453377) has the molecular formula C24H48O2Si and a molecular weight of 396.73 g/mol. Its IUPAC name is (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal.

Molecular Properties

Compound Name(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal
PubChem CID10453377
Molecular FormulaC24H48O2Si
Molecular Weight396.73 g/mol
Exact Mass396.34
IUPAC Name(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal
SMILESCCCCCCC(CCCCCC/C=C/CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O2Si/c1-7-8-9-17-20-23(26-27(5,6)24(2,3)4)21-18-15-13-11-10-12-14-16-19-22-25/h12,14,22-23H,7-11,13,15-21H2,1-6H3/b14-12+
InChIKeyOXWUBPNMUCDDLH-WYMLVPIESA-N
XLogP8.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.73
LogP ≤ 58.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,7S)-7-(Triisopropylsiloxy)-4,5-tetradecadien-1-al
CID 11068952
tert-butyl-dimethyl-[(Z)-octadec-9-en-6-yl]oxysilane
CID 134866255
tert-butyldimethyl(((3Z,21Z)-21-methyltricosa-3,21-dien-9-yl)oxy)silane
CID 163319796
tert-butyldimethyl(((3Z,21E)-21-methyltricosa-3,21-dien-9-yl)oxy)silane
CID 163319797
(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
CID 10862501
ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
CID 10071970
ethyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
CID 10478458
(E)-12-[tert-butyl(dimethyl)silyl]oxydodec-2-enal
CID 11278400
tert-butyl-[(6Z)-cycloundec-6-en-1-yl]oxy-dimethylsilane
CID 22177363
tert-butyl-[(6Z)-cyclododec-6-en-1-yl]oxy-dimethylsilane
CID 22177366
tert-butyl-[(3Z)-cycloundec-3-en-1-yl]oxy-dimethylsilane
CID 22177368
tert-butyl-[(4Z)-cyclodec-4-en-1-yl]oxy-dimethylsilane
CID 22177380

Frequently Asked Questions

What is the IUPAC name of (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal?
The IUPAC name of (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal (CID 10453377) is (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal.
What is the SMILES notation for (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal?
The canonical SMILES for (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal is CCCCCCC(CCCCCC/C=C/CCC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal?
The InChIKey is OXWUBPNMUCDDLH-WYMLVPIESA-N. The full InChI is InChI=1S/C24H48O2Si/c1-7-8-9-17-20-23(26-27(5,6)24(2,3)4)21-18-15-13-11-10-12-14-16-19-22-25/h12,14,22-23H,7-11,13,15-21H2,1-6H3/b14-12+.
What are the key properties of (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal?
(E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal has a molecular weight of 396.73 g/mol, XLogP of 8.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enal is sourced from PubChem (CID 10453377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).