methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate

C11H20O4 — CID 101161874

IUPACmethyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
SMILESCOC(=O)C(C)C1CC[13CH]([13CH2]C(C)O)O1
InChIInChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3/i6+1,9+1
InChIKeyCEDXFNKFNJLPRR-LLJQJJQBSA-N
MW218.26 g/mol
LogP1.11
Rot. Bonds4

About methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate

methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate (PubChem CID 101161874) has the molecular formula C11H20O4 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
PubChem CID101161874
Molecular FormulaC11H20O4
Molecular Weight218.26 g/mol
Exact Mass218.14
IUPAC Namemethyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
SMILESCOC(=O)C(C)C1CC[13CH]([13CH2]C(C)O)O1
InChIInChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3/i6+1,9+1
InChIKeyCEDXFNKFNJLPRR-LLJQJJQBSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 135023644
methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate
CID 11175534
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 67669823
methyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]butanoate
CID 10264496
(2R)-2-[(2R,5S)-5-[(2S)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 51693103
tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
CID 11161978
(2R)-2-[(2R,5S)-5-[(2S)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
CID 51693111
2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
CID 23872033
(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
CID 163029794
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
1-[(2R,5R)-5-[(1R,2E)-5-methyl-1-triethylsilyloxyhexa-2,4-dienyl]oxolan-2-yl]propan-2-ol
CID 11337192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate?
The IUPAC name of methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate (CID 101161874) is methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate?
The canonical SMILES for methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate is COC(=O)C(C)C1CC[13CH]([13CH2]C(C)O)O1.
What is the InChIKey of methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate?
The InChIKey is CEDXFNKFNJLPRR-LLJQJJQBSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3/i6+1,9+1.
What are the key properties of methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate?
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate has a molecular weight of 218.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate is sourced from PubChem (CID 101161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).