3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid

C13H20O4 — CID 917424

IUPAC3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(=O)O)C2
InChIInChI=1S/C13H20O4/c1-12(2)8-4-5-13(12,3)9(6-8)17-11(16)7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9+,13+/m0/s1
InChIKeyHGHBHQVHVZOHIY-IGJMFERPSA-N
MW240.30 g/mol
LogP2.22
Rot. Bonds3

About 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid

3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid (PubChem CID 917424) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
PubChem CID917424
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(=O)O)C2
InChIInChI=1S/C13H20O4/c1-12(2)8-4-5-13(12,3)9(6-8)17-11(16)7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9+,13+/m0/s1
InChIKeyHGHBHQVHVZOHIY-IGJMFERPSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid (CID 917424) is 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CC(=O)O)C2.
What is the InChIKey of 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid?
The InChIKey is HGHBHQVHVZOHIY-IGJMFERPSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2)8-4-5-13(12,3)9(6-8)17-11(16)7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9+,13+/m0/s1.
What are the key properties of 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid?
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid is sourced from PubChem (CID 917424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).