3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid

C18H18O2 — CID 83985074

IUPAC3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
SMILESO=C(O)CCC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H18O2/c19-18(20)12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,19,20)
InChIKeyJFHRRGZYWOCFTB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.78
Rot. Bonds3

About 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid (PubChem CID 83985074) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
PubChem CID83985074
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
SMILESO=C(O)CCC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H18O2/c19-18(20)12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,19,20)
InChIKeyJFHRRGZYWOCFTB-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid (CID 83985074) is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid.
What is the SMILES notation for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The canonical SMILES for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid is O=C(O)CCC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The InChIKey is JFHRRGZYWOCFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c19-18(20)12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,19,20).
What are the key properties of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid is sourced from PubChem (CID 83985074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).