1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid

C11H12O5 — CID 152746056

IUPAC1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1C(=O)CC2CCCC(=O)C2C1=O
InChIInChI=1S/C11H12O5/c12-6-3-1-2-5-4-7(13)9(11(15)16)10(14)8(5)6/h5,8-9H,1-4H2,(H,15,16)
InChIKeyDBCCWEAIEZNVIJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.21
Rot. Bonds1

About 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid

1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid (PubChem CID 152746056) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID152746056
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1C(=O)CC2CCCC(=O)C2C1=O
InChIInChI=1S/C11H12O5/c12-6-3-1-2-5-4-7(13)9(11(15)16)10(14)8(5)6/h5,8-9H,1-4H2,(H,15,16)
InChIKeyDBCCWEAIEZNVIJ-UHFFFAOYSA-N
XLogP0.21
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid (CID 152746056) is 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid is O=C(O)C1C(=O)CC2CCCC(=O)C2C1=O.
What is the InChIKey of 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is DBCCWEAIEZNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-6-3-1-2-5-4-7(13)9(11(15)16)10(14)8(5)6/h5,8-9H,1-4H2,(H,15,16).
What are the key properties of 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid?
1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 152746056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).