3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H16O5S — CID 56611537

IUPAC3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C(=CC1C(C(=O)O)C1(C)C)S(C)=O
InChIInChI=1S/C11H16O5S/c1-11(2)6(8(11)9(12)13)5-7(17(4)15)10(14)16-3/h5-6,8H,1-4H3,(H,12,13)
InChIKeyXVJCPXHEEGFHAS-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.78
Rot. Bonds4

About 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56611537) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56611537
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C(=CC1C(C(=O)O)C1(C)C)S(C)=O
InChIInChI=1S/C11H16O5S/c1-11(2)6(8(11)9(12)13)5-7(17(4)15)10(14)16-3/h5-6,8H,1-4H3,(H,12,13)
InChIKeyXVJCPXHEEGFHAS-UHFFFAOYSA-N
XLogP0.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56611537) is 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)C(=CC1C(C(=O)O)C1(C)C)S(C)=O.
What is the InChIKey of 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XVJCPXHEEGFHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-11(2)6(8(11)9(12)13)5-7(17(4)15)10(14)16-3/h5-6,8H,1-4H3,(H,12,13).
What are the key properties of 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-methylsulfinyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56611537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).