3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid

C18H17FO2 — CID 83985117

IUPAC3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
SMILESO=C(O)CCC1c2ccccc2CCc2cc(F)ccc21
InChIInChI=1S/C18H17FO2/c19-14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)17(16)9-10-18(20)21/h1-4,7-8,11,17H,5-6,9-10H2,(H,20,21)
InChIKeyGTXVLNRJXSSRGF-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.92
Rot. Bonds3

About 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid

3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid (PubChem CID 83985117) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
PubChem CID83985117
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
SMILESO=C(O)CCC1c2ccccc2CCc2cc(F)ccc21
InChIInChI=1S/C18H17FO2/c19-14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)17(16)9-10-18(20)21/h1-4,7-8,11,17H,5-6,9-10H2,(H,20,21)
InChIKeyGTXVLNRJXSSRGF-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid?
The IUPAC name of 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid (CID 83985117) is 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid.
What is the SMILES notation for 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid?
The canonical SMILES for 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid is O=C(O)CCC1c2ccccc2CCc2cc(F)ccc21.
What is the InChIKey of 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid?
The InChIKey is GTXVLNRJXSSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c19-14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)17(16)9-10-18(20)21/h1-4,7-8,11,17H,5-6,9-10H2,(H,20,21).
What are the key properties of 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid?
3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid has a molecular weight of 284.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid is sourced from PubChem (CID 83985117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).