3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid

C14H14O4 — CID 102396278

IUPAC3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
SMILESCc1cc(O)c2ccc(CCC(=O)O)cc2c1O
InChIInChI=1S/C14H14O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7,15,18H,3,5H2,1H3,(H,16,17)
InChIKeyXCGONLTWIJNEON-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.58
Rot. Bonds3

About 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid

3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid (PubChem CID 102396278) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
PubChem CID102396278
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
SMILESCc1cc(O)c2ccc(CCC(=O)O)cc2c1O
InChIInChI=1S/C14H14O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7,15,18H,3,5H2,1H3,(H,16,17)
InChIKeyXCGONLTWIJNEON-UHFFFAOYSA-N
XLogP2.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-amino-4-methylphenyl)propanoic acid
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3-(2,4-dimethylquinolin-7-yl)propanoic acid
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acetic acid;2-methylnaphthalene-1,4-diol
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CID 117300165
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
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CID 11119944
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Frequently Asked Questions

What is the IUPAC name of 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid (CID 102396278) is 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid is Cc1cc(O)c2ccc(CCC(=O)O)cc2c1O.
What is the InChIKey of 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid?
The InChIKey is XCGONLTWIJNEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7,15,18H,3,5H2,1H3,(H,16,17).
What are the key properties of 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid?
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 102396278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).