2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid

C11H16O8 — CID 71762147

IUPAC2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid
SMILESCOC(=O)CCC(CCC(=O)OC)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O8/c1-18-7(12)3-5-11(9(14)15,10(16)17)6-4-8(13)19-2/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZCPSPMNMRDPEBG-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.05
Rot. Bonds8

About 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid

2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid (PubChem CID 71762147) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid
PubChem CID71762147
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid
SMILESCOC(=O)CCC(CCC(=O)OC)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O8/c1-18-7(12)3-5-11(9(14)15,10(16)17)6-4-8(13)19-2/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZCPSPMNMRDPEBG-UHFFFAOYSA-N
XLogP0.05
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
1-Methyl 1,1-cyclopentanediacetate
CID 58718570
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
3-[1-(Methoxycarbonyl)cyclopentyl]propanoic acid
CID 53429177
Hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 4004305
1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
CID 86073835
2-Methyl-2-pentylmalonic acid monomethyl ester
CID 13460044
2-Methoxycarbonyl-2-methyloctanoic acid
CID 13460046
Tetramethyl pentane-1,1,3,5-tetracarboxylate
CID 153962836
Pentane-1,3,3,5-tetracarboxylic acid
CID 223260
Tetramethyl pentane-1,3,3,5-tetracarboxylate
CID 2802925

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid?
The IUPAC name of 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid (CID 71762147) is 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid?
The canonical SMILES for 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid is COC(=O)CCC(CCC(=O)OC)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid?
The InChIKey is ZCPSPMNMRDPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-18-7(12)3-5-11(9(14)15,10(16)17)6-4-8(13)19-2/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid?
2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid has a molecular weight of 276.24 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-methoxy-3-oxopropyl)propanedioic acid is sourced from PubChem (CID 71762147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).