3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H28O6S — CID 19016839

IUPAC3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(=C\C1C(C(=O)O)C1(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H28O6S/c1-15(2,3)23-14(20)11(24(21,22)16(4,5)6)9-10-12(13(18)19)17(10,7)8/h9-10,12H,1-8H3,(H,18,19)/b11-9+
InChIKeyFEOZTRIQWJUTAE-PKNBQFBNSA-N
MW360.47 g/mol
LogP2.78
Rot. Bonds4

About 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19016839) has the molecular formula C17H28O6S and a molecular weight of 360.47 g/mol. Its IUPAC name is 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19016839
Molecular FormulaC17H28O6S
Molecular Weight360.47 g/mol
Exact Mass360.16
IUPAC Name3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(=C\C1C(C(=O)O)C1(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H28O6S/c1-15(2,3)23-14(20)11(24(21,22)16(4,5)6)9-10-12(13(18)19)17(10,7)8/h9-10,12H,1-8H3,(H,18,19)/b11-9+
InChIKeyFEOZTRIQWJUTAE-PKNBQFBNSA-N
XLogP2.78
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19016839) is 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)/C(=C\C1C(C(=O)O)C1(C)C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FEOZTRIQWJUTAE-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H28O6S/c1-15(2,3)23-14(20)11(24(21,22)16(4,5)6)9-10-12(13(18)19)17(10,7)8/h9-10,12H,1-8H3,(H,18,19)/b11-9+.
What are the key properties of 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 360.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19016839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).