2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid

C14H20O4S — CID 146791862

IUPAC2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2C=CC1S2
InChIInChI=1S/C14H20O4S/c1-13(2,11(15)16)12(17)18-14(3,4)9-7-8-5-6-10(9)19-8/h5-6,8-10H,7H2,1-4H3,(H,15,16)
InChIKeyRVZGSOTZKJEQBG-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.48
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid

2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid (PubChem CID 146791862) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
PubChem CID146791862
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2C=CC1S2
InChIInChI=1S/C14H20O4S/c1-13(2,11(15)16)12(17)18-14(3,4)9-7-8-5-6-10(9)19-8/h5-6,8-10H,7H2,1-4H3,(H,15,16)
InChIKeyRVZGSOTZKJEQBG-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid (CID 146791862) is 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid is CC(C)(C(=O)O)C(=O)OC(C)(C)C1CC2C=CC1S2.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
The InChIKey is RVZGSOTZKJEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-13(2,11(15)16)12(17)18-14(3,4)9-7-8-5-6-10(9)19-8/h5-6,8-10H,7H2,1-4H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid?
2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid is sourced from PubChem (CID 146791862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).