3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid

C15H14O4 — CID 118899420

IUPAC3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H14O4/c16-14(17)8-7-10-5-6-11(9-15(18)19)13-4-2-1-3-12(10)13/h1-6H,7-9H2,(H,16,17)(H,18,19)
InChIKeyVCRVSPNYERGKDE-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.48
Rot. Bonds5

About 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid

3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid (PubChem CID 118899420) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
PubChem CID118899420
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H14O4/c16-14(17)8-7-10-5-6-11(9-15(18)19)13-4-2-1-3-12(10)13/h1-6H,7-9H2,(H,16,17)(H,18,19)
InChIKeyVCRVSPNYERGKDE-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloronaphthalen-1-yl)propanoic acid
CID 82264749
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-quinolin-5-ylpropanoic acid
CID 81224223
4-(4-ethoxynaphthalen-1-yl)butanoic acid
CID 82263167
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-(2-methyl-6-phenyl-3-pyridinyl)propanoic acid
CID 82452448
lanthanum;3-phenylpropanoic acid
CID 174887955
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid (CID 118899420) is 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid is O=C(O)CCc1ccc(CC(=O)O)c2ccccc12.
What is the InChIKey of 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid?
The InChIKey is VCRVSPNYERGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c16-14(17)8-7-10-5-6-11(9-15(18)19)13-4-2-1-3-12(10)13/h1-6H,7-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid?
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid has a molecular weight of 258.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 118899420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).