3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid

C13H16O4 — CID 20833766

IUPAC3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid
SMILESCC12CCC(=O)C(CCC(=O)O)=C1CCC2=O
InChIInChI=1S/C13H16O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h2-7H2,1H3,(H,16,17)
InChIKeyMQIGRVMBIPYVRE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.88
Rot. Bonds3

About 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid

3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid (PubChem CID 20833766) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid
PubChem CID20833766
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid
SMILESCC12CCC(=O)C(CCC(=O)O)=C1CCC2=O
InChIInChI=1S/C13H16O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h2-7H2,1H3,(H,16,17)
InChIKeyMQIGRVMBIPYVRE-UHFFFAOYSA-N
XLogP1.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid?
The IUPAC name of 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid (CID 20833766) is 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid.
What is the SMILES notation for 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid?
The canonical SMILES for 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid is CC12CCC(=O)C(CCC(=O)O)=C1CCC2=O.
What is the InChIKey of 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid?
The InChIKey is MQIGRVMBIPYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h2-7H2,1H3,(H,16,17).
What are the key properties of 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid?
3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid is sourced from PubChem (CID 20833766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).