3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid

C14H12O4 — CID 102396276

IUPAC3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid
SMILESCC1=CC(=O)c2ccc(CCC(=O)O)cc2C1=O
InChIInChI=1S/C14H12O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyXVKQDEQEMNQTBV-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.03
Rot. Bonds3

About 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid

3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid (PubChem CID 102396276) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid
PubChem CID102396276
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid
SMILESCC1=CC(=O)c2ccc(CCC(=O)O)cc2C1=O
InChIInChI=1S/C14H12O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyXVKQDEQEMNQTBV-UHFFFAOYSA-N
XLogP2.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate
CID 51040810
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
CID 144562615
3-[4-methoxy-3-(2-methoxy-4-methylphenyl)phenyl]propanoic acid
CID 167844333
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid
CID 118564200
3-(9-amino-9H-fluoren-2-yl)propanoic acid
CID 23227315
3-(2,4-dimethylquinolin-7-yl)propanoic acid
CID 82577927
(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid
CID 161333112

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid (CID 102396276) is 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid is CC1=CC(=O)c2ccc(CCC(=O)O)cc2C1=O.
What is the InChIKey of 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid?
The InChIKey is XVKQDEQEMNQTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8-6-12(15)10-4-2-9(3-5-13(16)17)7-11(10)14(8)18/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid?
3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 102396276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).