3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid

C19H36O6Si — CID 66648737

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(O)(C(=O)O)C(C(=O)O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H36O6Si/c1-12(2)19(24,17(22)23)15(16(20)21)13-8-10-14(11-9-13)25-26(6,7)18(3,4)5/h12-15,24H,8-11H2,1-7H3,(H,20,21)(H,22,23)
InChIKeyPGJLBWZJVMLBCL-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.74
Rot. Bonds7

About 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid

3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid (PubChem CID 66648737) has the molecular formula C19H36O6Si and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid
PubChem CID66648737
Molecular FormulaC19H36O6Si
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(O)(C(=O)O)C(C(=O)O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H36O6Si/c1-12(2)19(24,17(22)23)15(16(20)21)13-8-10-14(11-9-13)25-26(6,7)18(3,4)5/h12-15,24H,8-11H2,1-7H3,(H,20,21)(H,22,23)
InChIKeyPGJLBWZJVMLBCL-UHFFFAOYSA-N
XLogP3.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid (CID 66648737) is 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid is CC(C)C(O)(C(=O)O)C(C(=O)O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid?
The InChIKey is PGJLBWZJVMLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6Si/c1-12(2)19(24,17(22)23)15(16(20)21)13-8-10-14(11-9-13)25-26(6,7)18(3,4)5/h12-15,24H,8-11H2,1-7H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid?
3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid has a molecular weight of 388.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-hydroxy-2-propan-2-ylbutanedioic acid is sourced from PubChem (CID 66648737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).