3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde

C18H36O3Si — CID 177269512

IUPAC3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
SMILESCCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1OC1C=O
InChIInChI=1S/C18H36O3Si/c1-8-9-10-11-16(18-17(12-19)20-18)21-22(13(2)3,14(4)5)15(6)7/h12-18H,8-11H2,1-7H3
InChIKeyKNTPSTXUXORWBI-UHFFFAOYSA-N
MW328.57 g/mol
LogP5.09
Rot. Bonds11

About 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde

3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde (PubChem CID 177269512) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
PubChem CID177269512
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
SMILESCCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1OC1C=O
InChIInChI=1S/C18H36O3Si/c1-8-9-10-11-16(18-17(12-19)20-18)21-22(13(2)3,14(4)5)15(6)7/h12-18H,8-11H2,1-7H3
InChIKeyKNTPSTXUXORWBI-UHFFFAOYSA-N
XLogP5.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-pentyl-2-trimethylsilyloxirane-2-carbaldehyde
CID 13694677
(2R)-3-[(1S)-1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
CID 175955552
2-[(2S,3R)-3-[(1S)-1-tri(propan-2-yl)silyloxyhexyl]oxiran-2-yl]acetaldehyde
CID 177269497
(2R,3R)-3-[(1S)-1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde
CID 177269506
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolane-2-carbaldehyde
CID 10661985
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-tetradecyloxolan-3-one
CID 46193210
(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolane-2-carbaldehyde
CID 53348555
(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolane-2-carbaldehyde
CID 53350061
(2S,3S)-3-[(1S)-1-triethylsilyloxyhexyl]oxirane-2-carbaldehyde
CID 54752756
(2R,3R)-3-[(1S)-1-triethylsilyloxyhexyl]oxirane-2-carbaldehyde
CID 54752757
(2R,3R)-3-[(1R)-1-triethylsilyloxyhexyl]oxirane-2-carbaldehyde
CID 54752911
(2S,3S)-3-[(1R)-1-triethylsilyloxyhexyl]oxirane-2-carbaldehyde
CID 54752912

Frequently Asked Questions

What is the IUPAC name of 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde?
The IUPAC name of 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde (CID 177269512) is 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde.
What is the SMILES notation for 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde?
The canonical SMILES for 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde is CCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1OC1C=O.
What is the InChIKey of 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde?
The InChIKey is KNTPSTXUXORWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-8-9-10-11-16(18-17(12-19)20-18)21-22(13(2)3,14(4)5)15(6)7/h12-18H,8-11H2,1-7H3.
What are the key properties of 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde?
3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde has a molecular weight of 328.57 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-tri(propan-2-yl)silyloxyhexyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 177269512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).