1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid

C9H8O4 — CID 67788217

IUPAC1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC=C2C(=O)OCCC12
InChIInChI=1S/C9H8O4/c10-8(11)6-1-2-7-5(6)3-4-13-9(7)12/h1-2,5H,3-4H2,(H,10,11)
InChIKeyJTQSGWGSHXVYIK-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.50
Rot. Bonds1

About 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid

1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid (PubChem CID 67788217) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid
PubChem CID67788217
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC=C2C(=O)OCCC12
InChIInChI=1S/C9H8O4/c10-8(11)6-1-2-7-5(6)3-4-13-9(7)12/h1-2,5H,3-4H2,(H,10,11)
InChIKeyJTQSGWGSHXVYIK-UHFFFAOYSA-N
XLogP0.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid?
The IUPAC name of 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid (CID 67788217) is 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid.
What is the SMILES notation for 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid?
The canonical SMILES for 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid is O=C(O)C1=CC=C2C(=O)OCCC12.
What is the InChIKey of 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid?
The InChIKey is JTQSGWGSHXVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-8(11)6-1-2-7-5(6)3-4-13-9(7)12/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid?
1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4,4a-dihydro-3H-cyclopenta[c]pyran-5-carboxylic acid is sourced from PubChem (CID 67788217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).