3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione

C13H20O4 — CID 11241920

IUPAC3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C13H20O4/c1-7(2)5-9(14)11-12(15)10(6-8(3)4)17-13(11)16/h7-8,10-11H,5-6H2,1-4H3
InChIKeyYJXFKISXXIDIFJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.76
Rot. Bonds5

About 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione

3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11241920) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11241920
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C13H20O4/c1-7(2)5-9(14)11-12(15)10(6-8(3)4)17-13(11)16/h7-8,10-11H,5-6H2,1-4H3
InChIKeyYJXFKISXXIDIFJ-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
Ethyl 4-cyclohexyl-2,4-dioxobutanoate
CID 23005470
Ethyl 4-cyclopentyl-2,4-dioxobutanoate
CID 59817645
2-Carboxy-5,7-dimethyl-4-octanolide
CID 131751113
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid
CID 124708107
Octanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 98314
Decanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 106710

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (CID 11241920) is 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC(=O)C1C(=O)OC(CC(C)C)C1=O.
What is the InChIKey of 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is YJXFKISXXIDIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(2)5-9(14)11-12(15)10(6-8(3)4)17-13(11)16/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 240.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11241920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).