3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid

C13H17FO4 — CID 170691481

IUPAC3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid
SMILESCC12CCC(C(C(=O)CC(=O)O)=C1O)C2(C)CF
InChIInChI=1S/C13H17FO4/c1-12-4-3-7(13(12,2)6-14)10(11(12)18)8(15)5-9(16)17/h7,18H,3-6H2,1-2H3,(H,16,17)
InChIKeyHLVXHDYIUOEVHU-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.25
Rot. Bonds4

About 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid

3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid (PubChem CID 170691481) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid
PubChem CID170691481
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid
SMILESCC12CCC(C(C(=O)CC(=O)O)=C1O)C2(C)CF
InChIInChI=1S/C13H17FO4/c1-12-4-3-7(13(12,2)6-14)10(11(12)18)8(15)5-9(16)17/h7,18H,3-6H2,1-2H3,(H,16,17)
InChIKeyHLVXHDYIUOEVHU-UHFFFAOYSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid?
The IUPAC name of 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid (CID 170691481) is 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid is CC12CCC(C(C(=O)CC(=O)O)=C1O)C2(C)CF.
What is the InChIKey of 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid?
The InChIKey is HLVXHDYIUOEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-12-4-3-7(13(12,2)6-14)10(11(12)18)8(15)5-9(16)17/h7,18H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid?
3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid is sourced from PubChem (CID 170691481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).