2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal

C22H42O2Si — CID 10808929

IUPAC2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal
SMILESCCCCCCC#C[Si](OC(C=O)CCCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H42O2Si/c1-9-11-13-14-15-16-18-25(21(3,4)5,22(6,7)8)24-20(19-23)17-12-10-2/h19-20H,9-15,17H2,1-8H3
InChIKeyOCIKWLQVNHTZQR-UHFFFAOYSA-N
MW366.66 g/mol
LogP6.82
Rot. Bonds10

About 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal

2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal (PubChem CID 10808929) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal.

Molecular Properties

Compound Name2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal
PubChem CID10808929
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal
SMILESCCCCCCC#C[Si](OC(C=O)CCCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H42O2Si/c1-9-11-13-14-15-16-18-25(21(3,4)5,22(6,7)8)24-20(19-23)17-12-10-2/h19-20H,9-15,17H2,1-8H3
InChIKeyOCIKWLQVNHTZQR-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.82
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-7-ynal
CID 25034379
(2S)-2-{[Tri(propan-2-yl)silyl]oxy}heptanal
CID 15259574
(2R)-2-[tert-butyl(dimethyl)silyl]oxyoct-6-ynal
CID 60090939
(3S)-3-[tert-butyl(dimethyl)silyl]oxynon-7-yn-2-one
CID 90886218
(2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-6-ynal
CID 90921045
2-[Butyl(ditert-butyl)silyl]oxyhexanal
CID 10495503
(4R)-4-[tert-butyl(dimethyl)silyl]oxytetradec-5-ynal
CID 23642938
(2S)-2-[tert-butyl(dimethyl)silyl]oxyundec-6-yn-3-one
CID 122228874

Frequently Asked Questions

What is the IUPAC name of 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal?
The IUPAC name of 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal (CID 10808929) is 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal.
What is the SMILES notation for 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal?
The canonical SMILES for 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal is CCCCCCC#C[Si](OC(C=O)CCCC)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal?
The InChIKey is OCIKWLQVNHTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-9-11-13-14-15-16-18-25(21(3,4)5,22(6,7)8)24-20(19-23)17-12-10-2/h19-20H,9-15,17H2,1-8H3.
What are the key properties of 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal?
2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal has a molecular weight of 366.66 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ditert-butyl(oct-1-ynyl)silyl]oxyhexanal is sourced from PubChem (CID 10808929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).