2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid

C13H14F2O4 — CID 121400320

IUPAC2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
SMILESO=C(O)C(F)(F)COC(=O)C12CC=C3C(CC3C1)C2
InChIInChI=1S/C13H14F2O4/c14-13(15,10(16)17)6-19-11(18)12-2-1-9-7(4-12)3-8(9)5-12/h1,7-8H,2-6H2,(H,16,17)
InChIKeyPXOZDMUZLRONES-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.00
Rot. Bonds4

About 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid

2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid (PubChem CID 121400320) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
PubChem CID121400320
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
SMILESO=C(O)C(F)(F)COC(=O)C12CC=C3C(CC3C1)C2
InChIInChI=1S/C13H14F2O4/c14-13(15,10(16)17)6-19-11(18)12-2-1-9-7(4-12)3-8(9)5-12/h1,7-8H,2-6H2,(H,16,17)
InChIKeyPXOZDMUZLRONES-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid (CID 121400320) is 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid is O=C(O)C(F)(F)COC(=O)C12CC=C3C(CC3C1)C2.
What is the InChIKey of 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
The InChIKey is PXOZDMUZLRONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c14-13(15,10(16)17)6-19-11(18)12-2-1-9-7(4-12)3-8(9)5-12/h1,7-8H,2-6H2,(H,16,17).
What are the key properties of 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid?
2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid is sourced from PubChem (CID 121400320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).