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

C17H22F2O4 — CID 121399941

IUPAC2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid
SMILESCC(C)CC(OC(=O)C12CC=C3C(CC3C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C17H22F2O4/c1-9(2)5-13(17(18,19)14(20)21)23-15(22)16-4-3-12-10(7-16)6-11(12)8-16/h3,9-11,13H,4-8H2,1-2H3,(H,20,21)
InChIKeyGFXITORZERYEDH-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.41
Rot. Bonds6

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

2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid (PubChem CID 121399941) has the molecular formula C17H22F2O4 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid.

Molecular Properties

Compound Name2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid
PubChem CID121399941
Molecular FormulaC17H22F2O4
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid
SMILESCC(C)CC(OC(=O)C12CC=C3C(CC3C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C17H22F2O4/c1-9(2)5-13(17(18,19)14(20)21)23-15(22)16-4-3-12-10(7-16)6-11(12)8-16/h3,9-11,13H,4-8H2,1-2H3,(H,20,21)
InChIKeyGFXITORZERYEDH-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.41
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-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid?
The IUPAC name of 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid (CID 121399941) is 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid.
What is the SMILES notation for 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid?
The canonical SMILES for 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid is CC(C)CC(OC(=O)C12CC=C3C(CC3C1)C2)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid?
The InChIKey is GFXITORZERYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-9(2)5-13(17(18,19)14(20)21)23-15(22)16-4-3-12-10(7-16)6-11(12)8-16/h3,9-11,13H,4-8H2,1-2H3,(H,20,21).
What are the key properties of 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid?
2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid is sourced from PubChem (CID 121399941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).