1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid

C17H30O3Si — CID 102345563

IUPAC1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCC(C)[Si](OCC1(C(=O)O)C=CCC=C1)(C(C)C)C(C)C
InChIInChI=1S/C17H30O3Si/c1-13(2)21(14(3)4,15(5)6)20-12-17(16(18)19)10-8-7-9-11-17/h8-11,13-15H,7,12H2,1-6H3,(H,18,19)
InChIKeyGQRSWLWSMYMXTH-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.77
Rot. Bonds7

About 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid

1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 102345563) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID102345563
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCC(C)[Si](OCC1(C(=O)O)C=CCC=C1)(C(C)C)C(C)C
InChIInChI=1S/C17H30O3Si/c1-13(2)21(14(3)4,15(5)6)20-12-17(16(18)19)10-8-7-9-11-17/h8-11,13-15H,7,12H2,1-6H3,(H,18,19)
InChIKeyGQRSWLWSMYMXTH-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 102345563) is 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid is CC(C)[Si](OCC1(C(=O)O)C=CCC=C1)(C(C)C)C(C)C.
What is the InChIKey of 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is GQRSWLWSMYMXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-13(2)21(14(3)4,15(5)6)20-12-17(16(18)19)10-8-7-9-11-17/h8-11,13-15H,7,12H2,1-6H3,(H,18,19).
What are the key properties of 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid?
1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 310.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tri(propan-2-yl)silyloxymethyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 102345563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).