2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

C20H23NO3 — CID 18518291

IUPAC2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESNCCCOc1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIInChI=1S/C20H23NO3/c21-8-3-9-24-18-7-6-14-10-17(13-20(22)23)19-5-2-1-4-15(19)11-16(14)12-18/h1-2,4-7,12,17H,3,8-11,13,21H2,(H,22,23)
InChIKeyGSANJPYYXCOJCP-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.12
Rot. Bonds6

About 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (PubChem CID 18518291) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.

Molecular Properties

Compound Name2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
PubChem CID18518291
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESNCCCOc1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIInChI=1S/C20H23NO3/c21-8-3-9-24-18-7-6-14-10-17(13-20(22)23)19-5-2-1-4-15(19)11-16(14)12-18/h1-2,4-7,12,17H,3,8-11,13,21H2,(H,22,23)
InChIKeyGSANJPYYXCOJCP-UHFFFAOYSA-N
XLogP3.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The IUPAC name of 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (CID 18518291) is 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.
What is the SMILES notation for 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The canonical SMILES for 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is NCCCOc1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2.
What is the InChIKey of 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The InChIKey is GSANJPYYXCOJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c21-8-3-9-24-18-7-6-14-10-17(13-20(22)23)19-5-2-1-4-15(19)11-16(14)12-18/h1-2,4-7,12,17H,3,8-11,13,21H2,(H,22,23).
What are the key properties of 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is sourced from PubChem (CID 18518291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).