methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate

C15H22O6 — CID 91298614

IUPACmethyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate
SMILESCOC(=O)C1(C(=O)CC(C)C)OC(=O)C(=O)C1CC(C)C
InChIInChI=1S/C15H22O6/c1-8(2)6-10-12(17)13(18)21-15(10,14(19)20-5)11(16)7-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyVCOCCTGYXGFKJR-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.30
Rot. Bonds6

About methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate

methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate (PubChem CID 91298614) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate
PubChem CID91298614
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namemethyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate
SMILESCOC(=O)C1(C(=O)CC(C)C)OC(=O)C(=O)C1CC(C)C
InChIInChI=1S/C15H22O6/c1-8(2)6-10-12(17)13(18)21-15(10,14(19)20-5)11(16)7-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyVCOCCTGYXGFKJR-UHFFFAOYSA-N
XLogP1.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2S)-1-methoxy-1-oxododecan-2-yl]-5-oxooxolane-2-carboxylate
CID 14412758
Spiculisporic acid C
CID 162923866
2-(2-Methoxycarbonyl-5-oxooxolan-2-yl)dodecanoic acid
CID 162923865
(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 143220806
3-Acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3125274
methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
CID 154718117
4-Acetyl-5-(ethylperoxymethyl)-5-(2-oxopropyl)oxolane-2,3-dione
CID 53654709
Methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate
CID 54157426
Ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate
CID 58112588
methyl 2-[(2R)-5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate
CID 58196091
Methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate
CID 76721684
9-Methyl-2,6-dioxaspiro[4.6]undecane-1,3,7,11-tetrone
CID 88688599

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate (CID 91298614) is methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate is COC(=O)C1(C(=O)CC(C)C)OC(=O)C(=O)C1CC(C)C.
What is the InChIKey of methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate?
The InChIKey is VCOCCTGYXGFKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-8(2)6-10-12(17)13(18)21-15(10,14(19)20-5)11(16)7-9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate?
methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 91298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).