3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid

C21H20O4 — CID 20535220

IUPAC3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid
SMILESCC(C(=O)C(=O)O)C(=O)c1ccc(C2CCCc3ccccc32)cc1
InChIInChI=1S/C21H20O4/c1-13(20(23)21(24)25)19(22)16-11-9-15(10-12-16)18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18H,4,6,8H2,1H3,(H,24,25)
InChIKeyDCBAQOKAAJDNKJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.63
Rot. Bonds5

About 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid

3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid (PubChem CID 20535220) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid
PubChem CID20535220
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid
SMILESCC(C(=O)C(=O)O)C(=O)c1ccc(C2CCCc3ccccc32)cc1
InChIInChI=1S/C21H20O4/c1-13(20(23)21(24)25)19(22)16-11-9-15(10-12-16)18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18H,4,6,8H2,1H3,(H,24,25)
InChIKeyDCBAQOKAAJDNKJ-UHFFFAOYSA-N
XLogP3.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid (CID 20535220) is 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid is CC(C(=O)C(=O)O)C(=O)c1ccc(C2CCCc3ccccc32)cc1.
What is the InChIKey of 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid?
The InChIKey is DCBAQOKAAJDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-13(20(23)21(24)25)19(22)16-11-9-15(10-12-16)18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18H,4,6,8H2,1H3,(H,24,25).
What are the key properties of 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid?
3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 20535220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).