3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid

C16H28O5 — CID 21351495

IUPAC3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1
InChIInChI=1S/C16H28O5/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16/h11-14,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyXGFKJCIKHVIQGM-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.97
Rot. Bonds7

About 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid

3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid (PubChem CID 21351495) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
PubChem CID21351495
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1
InChIInChI=1S/C16H28O5/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16/h11-14,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyXGFKJCIKHVIQGM-UHFFFAOYSA-N
XLogP2.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
Plakortether F
CID 10017813
Plakortether G
CID 11779697
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
Rhamnosyl 3hydroxydecanoyl3-hydroxydecanoate
CID 129692975
5-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 56776374
(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
CID 25208332
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
CID 46844934
Methyl (3r,5r)-3-hydroxy-5-(tetrahydro-2h-pyran-2-yloxy)decanoate
CID 71747223
methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
CID 102254197

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The IUPAC name of 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid (CID 21351495) is 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid.
What is the SMILES notation for 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The canonical SMILES for 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid is CCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1.
What is the InChIKey of 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The InChIKey is XGFKJCIKHVIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16/h11-14,16H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid is sourced from PubChem (CID 21351495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).