4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid

C19H38O4Si — CID 91535617

IUPAC4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(O[Si](C)(C)C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C19H38O4Si/c1-16(2,3)19(23-24(8,9)17(4,5)6)12-10-18(11-13-19,14-22-7)15(20)21/h10-14H2,1-9H3,(H,20,21)
InChIKeyMQKGBCISZPSZDN-UHFFFAOYSA-N
MW358.60 g/mol
LogP5.08
Rot. Bonds5

About 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid

4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 91535617) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID91535617
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Name4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(O[Si](C)(C)C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C19H38O4Si/c1-16(2,3)19(23-24(8,9)17(4,5)6)12-10-18(11-13-19,14-22-7)15(20)21/h10-14H2,1-9H3,(H,20,21)
InChIKeyMQKGBCISZPSZDN-UHFFFAOYSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate
CID 58231042
4-[Tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 67087711
Diethyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylate
CID 67385150
1-(Methoxymethyl)-4-methyl-4-trimethylsilyloxycyclohexane-1-carboxylic acid
CID 69617516
tert-butyl (3S,5S,6S,7S,8S)-9-butoxy-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-4,4,6,8-tetramethylnonanoate
CID 89756605
Ethyl 1-(methoxymethyl)-4-methyl-4-trimethylsilyloxycyclohexane-1-carboxylate
CID 91099817
Ethyl 4-hydroxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]cyclohexane-1-carboxylate
CID 138577049
2-Ethyl-1-(methoxymethyl)-4-methyl-4-trimethylsilyloxycyclohexane-1-carboxylic acid
CID 154476155
Ethyl 4-(3-acetyloxypropyl)-4-hydroxy-1-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
CID 156134515
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylate;tert-butyl 4-hydroxy-1-(methoxymethyl)cyclohexane-1-carboxylate
CID 160969177
2-Tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 173648851
4-[Tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethyl)cyclohexane-1-carboxylic acid
CID 173655437

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid (CID 91535617) is 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(O[Si](C)(C)C(C)(C)C)(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MQKGBCISZPSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-16(2,3)19(23-24(8,9)17(4,5)6)12-10-18(11-13-19,14-22-7)15(20)21/h10-14H2,1-9H3,(H,20,21).
What are the key properties of 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 358.60 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91535617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).