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

C16H16O4 — CID 3082405

IUPAC2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
SMILESCC1=C(CCC(C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyALLYVKRLOHDVKI-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.88
Rot. Bonds4

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

2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid (PubChem CID 3082405) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
PubChem CID3082405
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
SMILESCC1=C(CCC(C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyALLYVKRLOHDVKI-UHFFFAOYSA-N
XLogP2.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.88
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

2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
CID 142867631
2-methyl-4-phenylbutanoic acid
CID 66896591
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
CID 89197062
CID 89197062
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
2-(3-methylbutyl)-3-phenylinden-1-one
CID 177453798
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-methyl-3-propylinden-1-one
CID 10465047
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid (CID 3082405) is 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid is CC1=C(CCC(C)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The InChIKey is ALLYVKRLOHDVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid is sourced from PubChem (CID 3082405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).