diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate

C13H22O7 — CID 45382046

IUPACdiethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate
SMILESCCCC1(O)OOC(C(=O)OCC)(C(=O)OCC)C1C
InChIInChI=1S/C13H22O7/c1-5-8-12(16)9(4)13(20-19-12,10(14)17-6-2)11(15)18-7-3/h9,16H,5-8H2,1-4H3
InChIKeyKRFZLWUFFMPCJV-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.94
Rot. Bonds6

About diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate

diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate (PubChem CID 45382046) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate
PubChem CID45382046
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namediethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate
SMILESCCCC1(O)OOC(C(=O)OCC)(C(=O)OCC)C1C
InChIInChI=1S/C13H22O7/c1-5-8-12(16)9(4)13(20-19-12,10(14)17-6-2)11(15)18-7-3/h9,16H,5-8H2,1-4H3
InChIKeyKRFZLWUFFMPCJV-UHFFFAOYSA-N
XLogP0.94
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

A-Factor
CID 119102
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
CID 13289606
(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one
CID 139586909
Sal-GBL1
CID 156582798
Sal-GBL2
CID 156582799
methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate
CID 162871474
5-(3-(Tert-butoxy)-3-oxopropyl)oxolane-3-carboxylic acid
CID 137838044
2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(6-methyl-1-oxoheptyl)-
CID 10083098
2-(6'-Methylheptanoyl)-3r-hydroxymethyl-4-butanolide
CID 100928116
6-dehydro-virginiae butanolide A
CID 15109416
diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate
CID 101158836
cis-2-(1',8'-Dihydroxy-8'-methylnonyl)-3-hydroxymethylbutanolide
CID 129854877

Frequently Asked Questions

What is the IUPAC name of diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate?
The IUPAC name of diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate (CID 45382046) is diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate is CCCC1(O)OOC(C(=O)OCC)(C(=O)OCC)C1C.
What is the InChIKey of diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate?
The InChIKey is KRFZLWUFFMPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-8-12(16)9(4)13(20-19-12,10(14)17-6-2)11(15)18-7-3/h9,16H,5-8H2,1-4H3.
What are the key properties of diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate?
diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate has a molecular weight of 290.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hydroxy-4-methyl-5-propyldioxolane-3,3-dicarboxylate is sourced from PubChem (CID 45382046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).