6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate

C17H34O4Si — CID 123799576

IUPAC6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate
SMILESCC(C)[SiH](OC(C)(C)CC(=O)OCCCCCC=O)C(C)C
InChIInChI=1S/C17H34O4Si/c1-14(2)22(15(3)4)21-17(5,6)13-16(19)20-12-10-8-7-9-11-18/h11,14-15,22H,7-10,12-13H2,1-6H3
InChIKeyAQHXVYQZCGERKC-UHFFFAOYSA-N
MW330.54 g/mol
LogP4.02
Rot. Bonds12

About 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate

6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate (PubChem CID 123799576) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate.

Molecular Properties

Compound Name6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate
PubChem CID123799576
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate
SMILESCC(C)[SiH](OC(C)(C)CC(=O)OCCCCCC=O)C(C)C
InChIInChI=1S/C17H34O4Si/c1-14(2)22(15(3)4)21-17(5,6)13-16(19)20-12-10-8-7-9-11-18/h11,14-15,22H,7-10,12-13H2,1-6H3
InChIKeyAQHXVYQZCGERKC-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Hexanoic acid, [3-(1,1,2-trimethylpropyl)dimethylsilyloxy-2-(ethoxycarbonyl)]propyl ester
CID 604412
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 90371787
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 124016518
Tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]propanoate
CID 141666833
tert-butyl (3S)-6-oxo-3-trimethylsilyloxyhexanoate
CID 173965360
Tert-butyl 6-oxo-3-trimethylsilyloxyhexanoate
CID 173965362
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 173965366
Ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooctanoate
CID 10664204
6-O-tert-butyl 1-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyhexanedioate
CID 158011549
4-[Tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate
CID 175684355

Frequently Asked Questions

What is the IUPAC name of 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate?
The IUPAC name of 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate (CID 123799576) is 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate.
What is the SMILES notation for 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate?
The canonical SMILES for 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate is CC(C)[SiH](OC(C)(C)CC(=O)OCCCCCC=O)C(C)C.
What is the InChIKey of 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate?
The InChIKey is AQHXVYQZCGERKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-14(2)22(15(3)4)21-17(5,6)13-16(19)20-12-10-8-7-9-11-18/h11,14-15,22H,7-10,12-13H2,1-6H3.
What are the key properties of 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate?
6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate has a molecular weight of 330.54 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexyl 3-di(propan-2-yl)silyloxy-3-methylbutanoate is sourced from PubChem (CID 123799576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).