3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid

C14H12O4 — CID 14640333

IUPAC3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-8-9(6-7-12(15)16)14(18)11-5-3-2-4-10(11)13(8)17/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXDYLYDATVANZFF-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid

3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid (PubChem CID 14640333) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid
PubChem CID14640333
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-8-9(6-7-12(15)16)14(18)11-5-3-2-4-10(11)13(8)17/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXDYLYDATVANZFF-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid (CID 14640333) is 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid is CC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid?
The InChIKey is XDYLYDATVANZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8-9(6-7-12(15)16)14(18)11-5-3-2-4-10(11)13(8)17/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid?
3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 14640333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).