4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid

C16H32O3Si — CID 58512329

IUPAC4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
SMILESCC(C)[Si](OC1CCC(C(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-11(2)20(12(3)4,13(5)6)19-15-9-7-14(8-10-15)16(17)18/h11-15H,7-10H2,1-6H3,(H,17,18)
InChIKeyPTOZFXKUNIIMPK-UHFFFAOYSA-N
MW300.51 g/mol
LogP4.82
Rot. Bonds6

About 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid

4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid (PubChem CID 58512329) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
PubChem CID58512329
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Name4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
SMILESCC(C)[Si](OC1CCC(C(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-11(2)20(12(3)4,13(5)6)19-15-9-7-14(8-10-15)16(17)18/h11-15H,7-10H2,1-6H3,(H,17,18)
InChIKeyPTOZFXKUNIIMPK-UHFFFAOYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid (CID 58512329) is 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid is CC(C)[Si](OC1CCC(C(=O)O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The InChIKey is PTOZFXKUNIIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-11(2)20(12(3)4,13(5)6)19-15-9-7-14(8-10-15)16(17)18/h11-15H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid has a molecular weight of 300.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58512329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).