2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid

C12H20O6 — CID 67554416

IUPAC2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(OCC)(C(=O)O)C1CCOCC1
InChIInChI=1S/C12H20O6/c1-3-17-11(15)12(10(13)14,18-4-2)9-5-7-16-8-6-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyKIAHCGRKKNQKMS-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.84
Rot. Bonds6

About 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid

2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid (PubChem CID 67554416) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
PubChem CID67554416
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(OCC)(C(=O)O)C1CCOCC1
InChIInChI=1S/C12H20O6/c1-3-17-11(15)12(10(13)14,18-4-2)9-5-7-16-8-6-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyKIAHCGRKKNQKMS-UHFFFAOYSA-N
XLogP0.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-2-(oxan-4-yl)propanoic acid
CID 79304716
2-[(Tert-butoxy)carbonyl]oxolane-2-carboxylic acid
CID 85782882
Citric acid, methyl-, trimethyl ester
CID 593784
Monoacetyldiglyceride
CID 129678935
Trimethyl (2r,3s)-methylcitrate
CID 12898019
Trimethyl (2s,3s)-methylcitrate
CID 12898020
(2S)-2-propan-2-yl-2-propan-2-yloxybutanedioic acid
CID 7567742
(2R)-2-propan-2-yl-2-propan-2-yloxybutanedioic acid
CID 7567746
2-Ethoxy-3-ethyl-2-methylbutanedioic acid
CID 17935409
2-Methoxyethyl 2-hydroxy-5-methoxy-2-methyl-3-oxopentanoate
CID 19075703
3-Hydroxy-5-(2-methylpropoxy)-3-(2-methylpropoxycarbonyl)-5-oxopentanoic acid
CID 20090102
Methyl 3-hydroxyoxane-3-carboxylate
CID 20684794

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The IUPAC name of 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid (CID 67554416) is 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid is CCOC(=O)C(OCC)(C(=O)O)C1CCOCC1.
What is the InChIKey of 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The InChIKey is KIAHCGRKKNQKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-3-17-11(15)12(10(13)14,18-4-2)9-5-7-16-8-6-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-2-(oxan-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67554416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).