3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid

C14H12O4 — CID 88947241

IUPAC3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid
SMILESO=Cc1c(O)ccc2cc(CCC(=O)O)ccc12
InChIInChI=1S/C14H12O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1,3-5,7-8,16H,2,6H2,(H,17,18)
InChIKeyOPARBINJELIMOY-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.38
Rot. Bonds4

About 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid

3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid (PubChem CID 88947241) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid
PubChem CID88947241
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid
SMILESO=Cc1c(O)ccc2cc(CCC(=O)O)ccc12
InChIInChI=1S/C14H12O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1,3-5,7-8,16H,2,6H2,(H,17,18)
InChIKeyOPARBINJELIMOY-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid (CID 88947241) is 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid is O=Cc1c(O)ccc2cc(CCC(=O)O)ccc12.
What is the InChIKey of 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid?
The InChIKey is OPARBINJELIMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1,3-5,7-8,16H,2,6H2,(H,17,18).
What are the key properties of 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid?
3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-6-hydroxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 88947241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).