ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate

C10H18O5 — CID 12914574

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-4-13-9(12)5-7(11)8-6-14-10(2,3)15-8/h7-8,11H,4-6H2,1-3H3
InChIKeyNTWYIKOGSWOZAT-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.45
Rot. Bonds4

About ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate (PubChem CID 12914574) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
PubChem CID12914574
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1COC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-4-13-9(12)5-7(11)8-6-14-10(2,3)15-8/h7-8,11H,4-6H2,1-3H3
InChIKeyNTWYIKOGSWOZAT-UHFFFAOYSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Hydroxymethyl-2,2-dimethyl-dihydro-furo(3,4-d)(1,3)dioxol-4-one
CID 500172
2,3-O-Isopropylidene-D-ribonolactone
CID 1268067
Ethyl glycerin acetal levulinate
CID 249203
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 11171261
(4R,5S)-4-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 145997932
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477297
Acetic acid (2S,3R)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-yl ester
CID 44276164
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate
CID 46876836
(4S)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-one
CID 162647725
(4R)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-one
CID 162656765
(4S,5R)-5-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
CID 102322384
(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
CID 162969000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate (CID 12914574) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate is CCOC(=O)CC(O)C1COC(C)(C)O1.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The InChIKey is NTWYIKOGSWOZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-13-9(12)5-7(11)8-6-14-10(2,3)15-8/h7-8,11H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate has a molecular weight of 218.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate is sourced from PubChem (CID 12914574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).