1-O-ethyl 3-O-propyl 2-propylpropanedioate

C11H20O4 — CID 175366314

IUPAC1-O-ethyl 3-O-propyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-4-7-9(10(12)14-6-3)11(13)15-8-5-2/h9H,4-8H2,1-3H3
InChIKeyRGDRVZUPXURFRF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds7

About 1-O-ethyl 3-O-propyl 2-propylpropanedioate

1-O-ethyl 3-O-propyl 2-propylpropanedioate (PubChem CID 175366314) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-propylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-propylpropanedioate
PubChem CID175366314
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-O-ethyl 3-O-propyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-4-7-9(10(12)14-6-3)11(13)15-8-5-2/h9H,4-8H2,1-3H3
InChIKeyRGDRVZUPXURFRF-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
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

diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
bis(3-ethoxypropyl) 2-propylpropanedioate
CID 101278733
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667
bis(but-3-ynyl) 2-propylpropanedioate
CID 130209983
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
CID 174580903

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2-propylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-propylpropanedioate (CID 175366314) is 1-O-ethyl 3-O-propyl 2-propylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-propylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-propylpropanedioate is CCCOC(=O)C(CCC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-propylpropanedioate?
The InChIKey is RGDRVZUPXURFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-7-9(10(12)14-6-3)11(13)15-8-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2-propylpropanedioate?
1-O-ethyl 3-O-propyl 2-propylpropanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 7 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-propyl 2-propylpropanedioate is sourced from PubChem (CID 175366314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).