2-anthracen-1-ylpropanoic acid

C17H14O2 — CID 57031488

IUPAC2-anthracen-1-ylpropanoic acid
SMILESCC(C(=O)O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H14O2/c1-11(17(18)19)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-11H,1H3,(H,18,19)
InChIKeyYDFLIXANUGALLX-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.18
Rot. Bonds2

About 2-anthracen-1-ylpropanoic acid

2-anthracen-1-ylpropanoic acid (PubChem CID 57031488) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-anthracen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-anthracen-1-ylpropanoic acid
PubChem CID57031488
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name2-anthracen-1-ylpropanoic acid
SMILESCC(C(=O)O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H14O2/c1-11(17(18)19)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-11H,1H3,(H,18,19)
InChIKeyYDFLIXANUGALLX-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-1-ylpropanoic acid?
The IUPAC name of 2-anthracen-1-ylpropanoic acid (CID 57031488) is 2-anthracen-1-ylpropanoic acid.
What is the SMILES notation for 2-anthracen-1-ylpropanoic acid?
The canonical SMILES for 2-anthracen-1-ylpropanoic acid is CC(C(=O)O)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 2-anthracen-1-ylpropanoic acid?
The InChIKey is YDFLIXANUGALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-11(17(18)19)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-11H,1H3,(H,18,19).
What are the key properties of 2-anthracen-1-ylpropanoic acid?
2-anthracen-1-ylpropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-1-ylpropanoic acid is sourced from PubChem (CID 57031488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).