2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid

C17H30O3Si — CID 135075865

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H30O3Si/c1-15(2,3)21(5,6)20-17(12-16(17,4)14(18)19)13-10-8-7-9-11-13/h10H,7-9,11-12H2,1-6H3,(H,18,19)
InChIKeyNDTFHLNUMKDCAZ-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.74
Rot. Bonds4

About 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid

2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid (PubChem CID 135075865) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid
PubChem CID135075865
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H30O3Si/c1-15(2,3)21(5,6)20-17(12-16(17,4)14(18)19)13-10-8-7-9-11-13/h10H,7-9,11-12H2,1-6H3,(H,18,19)
InChIKeyNDTFHLNUMKDCAZ-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.74
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 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid (CID 135075865) is 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1=CCCCC1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is NDTFHLNUMKDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-15(2,3)21(5,6)20-17(12-16(17,4)14(18)19)13-10-8-7-9-11-13/h10H,7-9,11-12H2,1-6H3,(H,18,19).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid?
2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 310.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 135075865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).