diethyl 2-methylpropanedioate;oxolane

C12H22O5 — CID 174718682

IUPACdiethyl 2-methylpropanedioate;oxolane
SMILESC1CCOC1.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O4.C4H8O/c1-4-11-7(9)6(3)8(10)12-5-2;1-2-4-5-3-1/h6H,4-5H2,1-3H3;1-4H2
InChIKeyFPFWKCNRDJPXQA-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.55
Rot. Bonds4

About diethyl 2-methylpropanedioate;oxolane

diethyl 2-methylpropanedioate;oxolane (PubChem CID 174718682) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is diethyl 2-methylpropanedioate;oxolane.

Molecular Properties

Compound Namediethyl 2-methylpropanedioate;oxolane
PubChem CID174718682
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namediethyl 2-methylpropanedioate;oxolane
SMILESC1CCOC1.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O4.C4H8O/c1-4-11-7(9)6(3)8(10)12-5-2;1-2-4-5-3-1/h6H,4-5H2,1-3H3;1-4H2
InChIKeyFPFWKCNRDJPXQA-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.55
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

diethyl 2-methylpropanedioate;zirconium
CID 174876844
dizinc;ethyl acetate;oxolane;dibromide
CID 10240116
oxolane;propan-2-ol;propan-2-one
CID 174956969
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
oxolane;propan-2-ol
CID 22597222
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
1-ethoxyethanol;oxolane
CID 174868802
butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol
CID 159789149
oxolane;pentan-2-one
CID 174917924
1,3-dioxane;ethyl methyl carbonate
CID 174876251
ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpropanedioate;oxolane?
The IUPAC name of diethyl 2-methylpropanedioate;oxolane (CID 174718682) is diethyl 2-methylpropanedioate;oxolane.
What is the SMILES notation for diethyl 2-methylpropanedioate;oxolane?
The canonical SMILES for diethyl 2-methylpropanedioate;oxolane is C1CCOC1.CCOC(=O)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylpropanedioate;oxolane?
The InChIKey is FPFWKCNRDJPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C4H8O/c1-4-11-7(9)6(3)8(10)12-5-2;1-2-4-5-3-1/h6H,4-5H2,1-3H3;1-4H2.
What are the key properties of diethyl 2-methylpropanedioate;oxolane?
diethyl 2-methylpropanedioate;oxolane has a molecular weight of 246.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpropanedioate;oxolane is sourced from PubChem (CID 174718682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).