3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid

C12H16O3 — CID 12564168

IUPAC3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid
SMILESO=C(O)CCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C12H16O3/c13-10-3-6-12(7-4-11(14)15)5-1-2-9(12)8-10/h8H,1-7H2,(H,14,15)
InChIKeyGZNZNBRDEOQDQN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds3

About 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid

3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid (PubChem CID 12564168) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid
PubChem CID12564168
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid
SMILESO=C(O)CCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C12H16O3/c13-10-3-6-12(7-4-11(14)15)5-1-2-9(12)8-10/h8H,1-7H2,(H,14,15)
InChIKeyGZNZNBRDEOQDQN-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid?
The IUPAC name of 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid (CID 12564168) is 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid?
The canonical SMILES for 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid is O=C(O)CCC12CCCC1=CC(=O)CC2.
What is the InChIKey of 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid?
The InChIKey is GZNZNBRDEOQDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-3-6-12(7-4-11(14)15)5-1-2-9(12)8-10/h8H,1-7H2,(H,14,15).
What are the key properties of 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid?
3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid is sourced from PubChem (CID 12564168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).