2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid

C13H16O4 — CID 616835

IUPAC2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid
SMILESCC1(C)CCC(=O)C2=C1C(=O)C(CC(=O)O)C2
InChIInChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyUDGQJBVBTOPBIQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.74
Rot. Bonds2

About 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid

2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid (PubChem CID 616835) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid
PubChem CID616835
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid
SMILESCC1(C)CCC(=O)C2=C1C(=O)C(CC(=O)O)C2
InChIInChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyUDGQJBVBTOPBIQ-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid (CID 616835) is 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid is CC1(C)CCC(=O)C2=C1C(=O)C(CC(=O)O)C2.
What is the InChIKey of 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
The InChIKey is UDGQJBVBTOPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid?
2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid is sourced from PubChem (CID 616835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).