5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid

C16H23FO5 — CID 175429688

IUPAC5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESCCC(F)CCCC(C)C1CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C16H23FO5/c1-3-9(17)6-4-5-8(2)10-7-11-12(15(18)19)13(16(20)21)14(10)22-11/h8-11,14H,3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYWMQMUDTUBHRCV-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.79
Rot. Bonds8

About 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid

5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (PubChem CID 175429688) has the molecular formula C16H23FO5 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
PubChem CID175429688
Molecular FormulaC16H23FO5
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
SMILESCCC(F)CCCC(C)C1CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C16H23FO5/c1-3-9(17)6-4-5-8(2)10-7-11-12(15(18)19)13(16(20)21)14(10)22-11/h8-11,14H,3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYWMQMUDTUBHRCV-UHFFFAOYSA-N
XLogP2.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The IUPAC name of 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid (CID 175429688) is 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The canonical SMILES for 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is CCC(F)CCCC(C)C1CC2OC1C(C(=O)O)=C2C(=O)O.
What is the InChIKey of 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
The InChIKey is YWMQMUDTUBHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO5/c1-3-9(17)6-4-5-8(2)10-7-11-12(15(18)19)13(16(20)21)14(10)22-11/h8-11,14H,3-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid?
5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluorooctan-2-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 175429688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).