3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal

C23H44O2Si — CID 11731684

IUPAC3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal
SMILESCCCCCCCCC(C=O)C(O)(C#C[Si](C)(C)C)CCCCCCC
InChIInChI=1S/C23H44O2Si/c1-6-8-10-12-13-15-17-22(21-24)23(25,19-20-26(3,4)5)18-16-14-11-9-7-2/h21-22,25H,6-18H2,1-5H3
InChIKeyIRSFOPANOCBSRC-UHFFFAOYSA-N
MW380.69 g/mol
LogP6.52
Rot. Bonds15

About 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal

3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal (PubChem CID 11731684) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal.

Molecular Properties

Compound Name3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal
PubChem CID11731684
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal
SMILESCCCCCCCCC(C=O)C(O)(C#C[Si](C)(C)C)CCCCCCC
InChIInChI=1S/C23H44O2Si/c1-6-8-10-12-13-15-17-22(21-24)23(25,19-20-26(3,4)5)18-16-14-11-9-7-2/h21-22,25H,6-18H2,1-5H3
InChIKeyIRSFOPANOCBSRC-UHFFFAOYSA-N
XLogP6.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
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

(3R)-1-trimethylsilylpentadec-1-yn-3-ol
CID 10946406
2-(trifluoromethyl)nonanal
CID 85157454
(3S)-1-trimethylsilylpentadec-1-yn-3-ol
CID 11449349
(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol
CID 102332031
2-(1,1,2,2,2-pentachloroethyl)heptanal
CID 102588021
2-methyldodecanal
CID 87784106
nonane-3,3-diol
CID 22472104
ethyl 1-trimethylsilylhept-1-yn-3-yl carbonate
CID 10988906
(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
CID 102332029
docosane-10,10-diol
CID 20528880
2-ethylheptadecanal
CID 18629573
3-nonyldodecanal
CID 142613821

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal?
The IUPAC name of 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal (CID 11731684) is 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal.
What is the SMILES notation for 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal?
The canonical SMILES for 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal is CCCCCCCCC(C=O)C(O)(C#C[Si](C)(C)C)CCCCCCC.
What is the InChIKey of 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal?
The InChIKey is IRSFOPANOCBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-6-8-10-12-13-15-17-22(21-24)23(25,19-20-26(3,4)5)18-16-14-11-9-7-2/h21-22,25H,6-18H2,1-5H3.
What are the key properties of 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal?
3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal has a molecular weight of 380.69 g/mol, XLogP of 6.52, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-octyl-3-(2-trimethylsilylethynyl)decanal is sourced from PubChem (CID 11731684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).