1-O-ethyl 3-O-ethyl 2-methylpropanedioate

C8H13O4+ — CID 123146505

IUPAC1-O-ethyl 3-O-ethyl 2-methylpropanedioate
SMILES[CH2+]COC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,1,4-5H2,2-3H3/q+1
InChIKeyBCTPLGRDQLDKKU-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.56
Rot. Bonds4

About 1-O-ethyl 3-O-ethyl 2-methylpropanedioate

1-O-ethyl 3-O-ethyl 2-methylpropanedioate (PubChem CID 123146505) has the molecular formula C8H13O4+ and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-O-ethyl 3-O-ethyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-ethyl 2-methylpropanedioate
PubChem CID123146505
Molecular FormulaC8H13O4+
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name1-O-ethyl 3-O-ethyl 2-methylpropanedioate
SMILES[CH2+]COC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,1,4-5H2,2-3H3/q+1
InChIKeyBCTPLGRDQLDKKU-UHFFFAOYSA-N
XLogP0.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylpropanedioate;zirconium
CID 174876844
1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
CID 170522188
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
diethyl 2-methylpropanedioate;oxolane
CID 174718682
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethyl acetate;bis(propan-2-ol)
CID 87186921
1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
CID 57313206
ethyl acetate;propan-2-ol;hydrate
CID 22041847

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-ethyl 2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-ethyl 2-methylpropanedioate (CID 123146505) is 1-O-ethyl 3-O-ethyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-ethyl 2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-ethyl 2-methylpropanedioate is [CH2+]COC(=O)C(C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-ethyl 2-methylpropanedioate?
The InChIKey is BCTPLGRDQLDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,1,4-5H2,2-3H3/q+1.
What are the key properties of 1-O-ethyl 3-O-ethyl 2-methylpropanedioate?
1-O-ethyl 3-O-ethyl 2-methylpropanedioate has a molecular weight of 173.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-ethyl 2-methylpropanedioate is sourced from PubChem (CID 123146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).