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

C17H34O3Si — CID 58512439

IUPAC1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
SMILESCC(C)[Si](OC1CCC(C)(C(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)21(13(3)4,14(5)6)20-15-8-10-17(7,11-9-15)16(18)19/h12-15H,8-11H2,1-7H3,(H,18,19)
InChIKeyDPEQNGUEXPFTQP-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.21
Rot. Bonds6

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

1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid (PubChem CID 58512439) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
PubChem CID58512439
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid
SMILESCC(C)[Si](OC1CCC(C)(C(=O)O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)21(13(3)4,14(5)6)20-15-8-10-17(7,11-9-15)16(18)19/h12-15H,8-11H2,1-7H3,(H,18,19)
InChIKeyDPEQNGUEXPFTQP-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid (CID 58512439) is 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid is CC(C)[Si](OC1CCC(C)(C(=O)O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
The InChIKey is DPEQNGUEXPFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-12(2)21(13(3)4,14(5)6)20-15-8-10-17(7,11-9-15)16(18)19/h12-15H,8-11H2,1-7H3,(H,18,19).
What are the key properties of 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid?
1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid has a molecular weight of 314.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58512439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).