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

C13H18O5 — CID 11414128

IUPAC5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O
InChIInChI=1S/C13H18O5/c1-7(2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3
InChIKeyJRKOXPSLZFUCBS-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.89
Rot. Bonds4

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

5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione (PubChem CID 11414128) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
PubChem CID11414128
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O
InChIInChI=1S/C13H18O5/c1-7(2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3
InChIKeyJRKOXPSLZFUCBS-UHFFFAOYSA-N
XLogP0.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-Acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3125274
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
1-(a-Tetrahydrofuryl)-2-carboethoxypentan-3-one
CID 129809943
ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161984
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161988
3-Hexanoyltetrahydrofuran-2,4-dione
CID 581529
2,4(3H,5H)-Furandione, 5-hexyl-3-(3-hydroxy-1-oxobutyl)-5-methyl-
CID 602677
5-Hexyl-3-(2-hydroxy-1-oxobutyl)-5-methyl-2,4(3H,5H)-furandione
CID 53438925
dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
CID 10802114

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The IUPAC name of 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione (CID 11414128) is 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione.
What is the SMILES notation for 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The canonical SMILES for 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O.
What is the InChIKey of 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The InChIKey is JRKOXPSLZFUCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione has a molecular weight of 254.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione is sourced from PubChem (CID 11414128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).