1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate

C10H17O4+ — CID 170522188

IUPAC1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
SMILES[CH2+]COC(=O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,1,5-6H2,2-4H3/q+1
InChIKeyMFGBIELTZXQAKL-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.20
Rot. Bonds5

About 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate

1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate (PubChem CID 170522188) has the molecular formula C10H17O4+ and a molecular weight of 201.24 g/mol. Its IUPAC name is 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
PubChem CID170522188
Molecular FormulaC10H17O4+
Molecular Weight201.24 g/mol
Exact Mass201.11
IUPAC Name1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate
SMILES[CH2+]COC(=O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,1,5-6H2,2-4H3/q+1
InChIKeyMFGBIELTZXQAKL-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.20
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

1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
ethyl 4-methoxy-3-oxo-2-propan-2-ylpentanoate
CID 79616486
ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
CID 116774871
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774835
diethyl 2,3-difluorobutanedioate
CID 12868425
diethyl 2-methylpropanedioate;zirconium
CID 174876844
triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl (2R)-2-bromopropanoate
CID 7003709

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate (CID 170522188) is 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate is [CH2+]COC(=O)C(C(=O)OCC)C(C)C.
What is the InChIKey of 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate?
The InChIKey is MFGBIELTZXQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,1,5-6H2,2-4H3/q+1.
What are the key properties of 1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate?
1-O-ethyl 3-O-ethyl 2-propan-2-ylpropanedioate has a molecular weight of 201.24 g/mol, XLogP of 1.20, 5 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-propan-2-ylpropanedioate is sourced from PubChem (CID 170522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).