(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid

C12H12O10 — CID 158878891

IUPAC(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid
SMILESCC(=O)OC1=CC(=O)OC(=O)C1.O=C(O)CC(=O)CC(=O)O
InChIInChI=1S/C7H6O5.C5H6O5/c1-4(8)11-5-2-6(9)12-7(10)3-5;6-3(1-4(7)8)2-5(9)10/h2H,3H2,1H3;1-2H2,(H,7,8)(H,9,10)
InChIKeyJCUCLFRDNRXRLG-UHFFFAOYSA-N
MW316.22 g/mol
LogP-0.59
Rot. Bonds5

About (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid

(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid (PubChem CID 158878891) has the molecular formula C12H12O10 and a molecular weight of 316.22 g/mol. Its IUPAC name is (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid.

Molecular Properties

Compound Name(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid
PubChem CID158878891
Molecular FormulaC12H12O10
Molecular Weight316.22 g/mol
Exact Mass316.04
IUPAC Name(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid
SMILESCC(=O)OC1=CC(=O)OC(=O)C1.O=C(O)CC(=O)CC(=O)O
InChIInChI=1S/C7H6O5.C5H6O5/c1-4(8)11-5-2-6(9)12-7(10)3-5;6-3(1-4(7)8)2-5(9)10/h2H,3H2,1H3;1-2H2,(H,7,8)(H,9,10)
InChIKeyJCUCLFRDNRXRLG-UHFFFAOYSA-N
XLogP-0.59
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
CID 161259131

Frequently Asked Questions

What is the IUPAC name of (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid?
The IUPAC name of (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid (CID 158878891) is (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid.
What is the SMILES notation for (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid?
The canonical SMILES for (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid is CC(=O)OC1=CC(=O)OC(=O)C1.O=C(O)CC(=O)CC(=O)O.
What is the InChIKey of (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid?
The InChIKey is JCUCLFRDNRXRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C5H6O5/c1-4(8)11-5-2-6(9)12-7(10)3-5;6-3(1-4(7)8)2-5(9)10/h2H,3H2,1H3;1-2H2,(H,7,8)(H,9,10).
What are the key properties of (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid?
(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid has a molecular weight of 316.22 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid is sourced from PubChem (CID 158878891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).