diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate

C13H24O6 — CID 112696152

IUPACdiethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
SMILESCCOC(=O)C(CC(O)COC(C)C)C(=O)OCC
InChIInChI=1S/C13H24O6/c1-5-17-12(15)11(13(16)18-6-2)7-10(14)8-19-9(3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyIIIRMFXURPNMSI-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.90
Rot. Bonds9

About diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate

diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate (PubChem CID 112696152) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
PubChem CID112696152
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Namediethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
SMILESCCOC(=O)C(CC(O)COC(C)C)C(=O)OCC
InChIInChI=1S/C13H24O6/c1-5-17-12(15)11(13(16)18-6-2)7-10(14)8-19-9(3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyIIIRMFXURPNMSI-UHFFFAOYSA-N
XLogP0.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
5-ethoxy-2-ethoxycarbonyl-4-hydroxypentanoic acid
CID 103973534
ethyl (2S)-2-amino-3-propan-2-yloxypropanoate
CID 94053176
diethyl 2-(2-ethyl-3-methylbutyl)propanedioate
CID 174913779
diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
CID 156716177
3-hydroxy-4-propan-2-yloxybutanoic acid
CID 65416827
2-(3-aminopropyl)-4-hydroxy-5-propan-2-yloxypentanoic acid
CID 104681093
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
cyclohexane;diethyl 2-(methoxymethyl)propanedioate
CID 174682479
diethyl 2-(iodomethyl)propanedioate
CID 71339629
(2R)-1-fluoro-3-propan-2-yloxypropan-2-ol
CID 158358225

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate?
The IUPAC name of diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate (CID 112696152) is diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate?
The canonical SMILES for diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate is CCOC(=O)C(CC(O)COC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate?
The InChIKey is IIIRMFXURPNMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-5-17-12(15)11(13(16)18-6-2)7-10(14)8-19-9(3)4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate?
diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate has a molecular weight of 276.33 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate is sourced from PubChem (CID 112696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).