ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate

C13H24O5 — CID 15691044

IUPACethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
SMILESCCOC(=O)C(O)C1OC(C(C)(C)O)CCC1C
InChIInChI=1S/C13H24O5/c1-5-17-12(15)10(14)11-8(2)6-7-9(18-11)13(3,4)16/h8-11,14,16H,5-7H2,1-4H3
InChIKeyWDZZWANTGFCMEH-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.87
Rot. Bonds4

About ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate

ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate (PubChem CID 15691044) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
PubChem CID15691044
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
SMILESCCOC(=O)C(O)C1OC(C(C)(C)O)CCC1C
InChIInChI=1S/C13H24O5/c1-5-17-12(15)10(14)11-8(2)6-7-9(18-11)13(3,4)16/h8-11,14,16H,5-7H2,1-4H3
InChIKeyWDZZWANTGFCMEH-UHFFFAOYSA-N
XLogP0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate
CID 44715247
2,3-Dihydroxypropyl 2-tetradecyloxirane-2-carboxylate
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1,3-Dihydroxypropan-2-yl 10-methylundecanoate
CID 131779644
[(2R)-2,3-dihydroxypropyl] 10-methylundecanoate
CID 131779646
2-(6,6-Dimethyloxan-2-yl)acetic acid
CID 126971454
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
CID 44286211
methyl 5-[(2R)-5-(hydroxymethyl)-2-methyl-1,4-dioxan-2-yl]-2-methylpentanoate
CID 44356770
methyl 5-[(2S)-5-(hydroxymethyl)-2-methyl-1,4-dioxan-2-yl]-2-methylpentanoate
CID 44357179
(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
CID 127043555
2-Hydroxy-2-cyclohexylacetic acid ethyl ester
CID 13600664
(4S,5S)-4-hydroxy-5-[(2R,3S)-3-methoxy-4-methylpentan-2-yl]oxolan-2-one
CID 16758533
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate (CID 15691044) is ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate is CCOC(=O)C(O)C1OC(C(C)(C)O)CCC1C.
What is the InChIKey of ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate?
The InChIKey is WDZZWANTGFCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-17-12(15)10(14)11-8(2)6-7-9(18-11)13(3,4)16/h8-11,14,16H,5-7H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate?
ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate has a molecular weight of 260.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate is sourced from PubChem (CID 15691044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).