ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one

C29H58O6Si — CID 161005334

IUPACethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one
SMILESCC(=O)C(C)CCCCCCO.CCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H38O4Si.C10H20O2/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5;1-9(10(2)12)7-5-3-4-6-8-11/h9-15H2,1-8H3;9,11H,3-8H2,1-2H3
InChIKeyTWKRRJMIXDHCQZ-UHFFFAOYSA-N
MW530.86 g/mol
LogP7.27
Rot. Bonds18

About ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one

ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one (PubChem CID 161005334) has the molecular formula C29H58O6Si and a molecular weight of 530.86 g/mol. Its IUPAC name is ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one.

Molecular Properties

Compound Nameethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one
PubChem CID161005334
Molecular FormulaC29H58O6Si
Molecular Weight530.86 g/mol
Exact Mass530.40
IUPAC Nameethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one
SMILESCC(=O)C(C)CCCCCCO.CCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H38O4Si.C10H20O2/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5;1-9(10(2)12)7-5-3-4-6-8-11/h9-15H2,1-8H3;9,11H,3-8H2,1-2H3
InChIKeyTWKRRJMIXDHCQZ-UHFFFAOYSA-N
XLogP7.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one?
The IUPAC name of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one (CID 161005334) is ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one.
What is the SMILES notation for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one?
The canonical SMILES for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one is CC(=O)C(C)CCCCCCO.CCOC(=O)C(C)(CCCCCCO[Si](C)(C)C(C)(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one?
The InChIKey is TWKRRJMIXDHCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4Si.C10H20O2/c1-9-22-17(21)19(6,16(2)20)14-12-10-11-13-15-23-24(7,8)18(3,4)5;1-9(10(2)12)7-5-3-4-6-8-11/h9-15H2,1-8H3;9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one?
ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one has a molecular weight of 530.86 g/mol, XLogP of 7.27, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-2-methyloctanoate;9-hydroxy-3-methylnonan-2-one is sourced from PubChem (CID 161005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).