2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid

C7H8O4 — CID 131089817

IUPAC2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=COCCC1
InChIInChI=1S/C7H8O4/c8-6(7(9)10)5-2-1-3-11-4-5/h4H,1-3H2,(H,9,10)
InChIKeyQMUOGNWNUIHSQN-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds2

About 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid

2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid (PubChem CID 131089817) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid
PubChem CID131089817
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=COCCC1
InChIInChI=1S/C7H8O4/c8-6(7(9)10)5-2-1-3-11-4-5/h4H,1-3H2,(H,9,10)
InChIKeyQMUOGNWNUIHSQN-UHFFFAOYSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Deoxypatulinic acid
CID 71437500
4-(Ethoxymethylidene)-5-oxohexanoic acid
CID 53790238
3-Hydroxy-5-propylpyran-4-one
CID 171625722
3-(Ethoxymethylidene)-2-oxopentanoic acid
CID 173025970
methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
CID 101256196
3-(3,4-dihydro-2H-pyran-5-yl)-2-oxopropanoic acid
CID 165628250

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid (CID 131089817) is 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid is O=C(O)C(=O)C1=COCCC1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid?
The InChIKey is QMUOGNWNUIHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-6(7(9)10)5-2-1-3-11-4-5/h4H,1-3H2,(H,9,10).
What are the key properties of 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid?
2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid has a molecular weight of 156.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 131089817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).