ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C11H20O5 — CID 14286508

IUPACethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CCC1OC(C)(C)OC1CO
InChIInChI=1S/C11H20O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyUOHDJACOLCBKML-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.84
Rot. Bonds5

About ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 14286508) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID14286508
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CCC1OC(C)(C)OC1CO
InChIInChI=1S/C11H20O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyUOHDJACOLCBKML-UHFFFAOYSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl glycerin acetal levulinate
CID 249203
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
(5R)-5-[(1R)-2-decoxy-1-hydroxyethyl]oxolan-2-one
CID 16092490
(4R)-4-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentanoic acid
CID 71514783
(5R)-5-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexanoic acid
CID 86289663
5-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentanoic acid
CID 86289771
6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexanoic acid
CID 86289773
tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate
CID 9816650
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
CID 71587572
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 44337384
methyl 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]propanoate
CID 49773801
(3R*,4S*,5S*)-3-Acetoxy-5-hydroxyhexan-4
CID 101683182

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 14286508) is ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)CCC1OC(C)(C)OC1CO.
What is the InChIKey of ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is UOHDJACOLCBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 232.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 14286508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).