2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid

C15H22O6 — CID 20754306

IUPAC2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid
SMILESCC1CCCOC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)O
InChIInChI=1S/C15H22O6/c1-8-5-4-6-20-11(8)10-9(12(16)21-13(10)17)7-15(2,3)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyVRRSXAGYGJRHQK-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.62
Rot. Bonds4

About 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid

2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid (PubChem CID 20754306) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid
PubChem CID20754306
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid
SMILESCC1CCCOC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)O
InChIInChI=1S/C15H22O6/c1-8-5-4-6-20-11(8)10-9(12(16)21-13(10)17)7-15(2,3)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyVRRSXAGYGJRHQK-UHFFFAOYSA-N
XLogP1.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid with MolForge

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Related Compounds

virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Phaseolinic acid
CID 13888653
Virginiae butanolide A
CID 10036830
(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid
CID 44582398
(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
CID 44582399
(2R,3S,5S)-2-(2-carboxyethyl)-5-propyloxolane-3-carboxylic acid
CID 137659823
Nephrosteranic acid
CID 138756217
(3R,4R)-4-(hydroxymethyl)-3-[(1R)-1-hydroxy-5-methylhexyl]oxolan-2-one
CID 15625168
(2R,3S,4S)-4-methyl-5-oxo-2-undecyloxolane-3-carboxylic acid
CID 11130303
(2S,3R)-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10465390
Nephrosteransaure
CID 12313289

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid (CID 20754306) is 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid is CC1CCCOC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid?
The InChIKey is VRRSXAGYGJRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-5-4-6-20-11(8)10-9(12(16)21-13(10)17)7-15(2,3)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid?
2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid has a molecular weight of 298.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoic acid is sourced from PubChem (CID 20754306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).