4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate

C35H68O9Si2 — CID 161257927

IUPAC4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)CC1.COC(=O)C1CCC(O)CC1.COC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H28O3Si.C13H26O3Si.C8H14O3/c1-14(2,3)18(5,6)17-12-9-7-11(8-10-12)13(15)16-4;1-13(2,3)17(4,5)16-11-8-6-10(7-9-11)12(14)15;1-11-8(10)6-2-4-7(9)5-3-6/h11-12H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3,(H,14,15);6-7,9H,2-5H2,1H3
InChIKeyVCEDHFQJQWPXLF-UHFFFAOYSA-N
MW689.09 g/mol
LogP8.10
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate

4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate (PubChem CID 161257927) has the molecular formula C35H68O9Si2 and a molecular weight of 689.09 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
PubChem CID161257927
Molecular FormulaC35H68O9Si2
Molecular Weight689.09 g/mol
Exact Mass688.44
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)CC1.COC(=O)C1CCC(O)CC1.COC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C14H28O3Si.C13H26O3Si.C8H14O3/c1-14(2,3)18(5,6)17-12-9-7-11(8-10-12)13(15)16-4;1-13(2,3)17(4,5)16-11-8-6-10(7-9-11)12(14)15;1-11-8(10)6-2-4-7(9)5-3-6/h11-12H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3,(H,14,15);6-7,9H,2-5H2,1H3
InChIKeyVCEDHFQJQWPXLF-UHFFFAOYSA-N
XLogP8.10
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[tert-butyl(dimethyl)silyl]oxycyclodecan-1-ol
CID 11778782
4-trimethylsilyloxycyclohexane-1-carboxylic acid
CID 142719809
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
CID 159536840
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 86587109
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 174057960
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate (CID 161257927) is 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate is CC(C)(C)[Si](C)(C)OC1CCC(C(=O)O)CC1.COC(=O)C1CCC(O)CC1.COC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is VCEDHFQJQWPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3Si.C13H26O3Si.C8H14O3/c1-14(2,3)18(5,6)17-12-9-7-11(8-10-12)13(15)16-4;1-13(2,3)17(4,5)16-11-8-6-10(7-9-11)12(14)15;1-11-8(10)6-2-4-7(9)5-3-6/h11-12H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3,(H,14,15);6-7,9H,2-5H2,1H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 689.09 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid;methyl 4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 161257927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).