3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid

C86H154O28 — CID 158327444

IUPAC3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1CC(C(C)(O)CC(=O)O)C(CC)O1.CCC1CC(C(CC(=O)O)OC(C)=O)C(CC)O1.CCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1.CCC1CC(C)(C(=O)O)C(CC)O1.CCC1CC(CC(C)(O)CC(=O)O)C(CC)O1.CCC1CC(CC(O)CC(=O)O)C(CC)O1.CCC1OC(CC)C(C(=O)O)C1C
InChIInChI=1S/C16H28O5.C13H22O5.C13H24O4.2C12H22O4.2C10H18O3/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16;1-4-9-6-10(11(5-2)18-9)12(7-13(15)16)17-8(3)14;1-4-10-6-9(11(5-2)17-10)7-13(3,16)8-12(14)15;1-4-8-6-9(10(5-2)16-8)12(3,15)7-11(13)14;1-3-10-6-8(11(4-2)16-10)5-9(13)7-12(14)15;1-4-7-6-10(3,9(11)12)8(5-2)13-7;1-4-7-6(3)9(10(11)12)8(5-2)13-7/h11-14,16H,3-10H2,1-2H3,(H,17,18);9-12H,4-7H2,1-3H3,(H,15,16);9-11,16H,4-8H2,1-3H3,(H,14,15);8-10,15H,4-7H2,1-3H3,(H,13,14);8-11,13H,3-7H2,1-2H3,(H,14,15);7-8H,4-6H2,1-3H3,(H,11,12);6-9H,4-5H2,1-3H3,(H,11,12)
InChIKeyGPOVAUKMQUQZKU-UHFFFAOYSA-N
MW1636.15 g/mol
LogP14.73
Rot. Bonds36

About 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid

3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid (PubChem CID 158327444) has the molecular formula C86H154O28 and a molecular weight of 1636.15 g/mol. Its IUPAC name is 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
PubChem CID158327444
Molecular FormulaC86H154O28
Molecular Weight1636.15 g/mol
Exact Mass1635.06
IUPAC Name3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid
SMILESCCC1CC(C(C)(O)CC(=O)O)C(CC)O1.CCC1CC(C(CC(=O)O)OC(C)=O)C(CC)O1.CCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1.CCC1CC(C)(C(=O)O)C(CC)O1.CCC1CC(CC(C)(O)CC(=O)O)C(CC)O1.CCC1CC(CC(O)CC(=O)O)C(CC)O1.CCC1OC(CC)C(C(=O)O)C1C
InChIInChI=1S/C16H28O5.C13H22O5.C13H24O4.2C12H22O4.2C10H18O3/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16;1-4-9-6-10(11(5-2)18-9)12(7-13(15)16)17-8(3)14;1-4-10-6-9(11(5-2)17-10)7-13(3,16)8-12(14)15;1-4-8-6-9(10(5-2)16-8)12(3,15)7-11(13)14;1-3-10-6-8(11(4-2)16-10)5-9(13)7-12(14)15;1-4-7-6-10(3,9(11)12)8(5-2)13-7;1-4-7-6(3)9(10(11)12)8(5-2)13-7/h11-14,16H,3-10H2,1-2H3,(H,17,18);9-12H,4-7H2,1-3H3,(H,15,16);9-11,16H,4-8H2,1-3H3,(H,14,15);8-10,15H,4-7H2,1-3H3,(H,13,14);8-11,13H,3-7H2,1-2H3,(H,14,15);7-8H,4-6H2,1-3H3,(H,11,12);6-9H,4-5H2,1-3H3,(H,11,12)
InChIKeyGPOVAUKMQUQZKU-UHFFFAOYSA-N
XLogP14.73
TPSA431.16 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001636.15
LogP ≤ 514.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid with MolForge

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Related Compounds

tert-butyl 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate;1-ethoxyethyl 2,5-diethyl-4-methyloxolane-3-carboxylate;methyl 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoate;methyl 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate;methyl 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoate;oxan-2-yl 2,5-diethyl-3-methyloxolane-3-carboxylate
CID 160828018
(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate;(1-ethylcyclopentyl) 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoate;(1-ethylcyclopentyl) 2,5-diethyl-4-methyloxolane-3-carboxylate;(1-ethylcyclopentyl) 3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoate;methane
CID 161219300
3-acetyloxy-3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxy-3-methylbutanoic acid;3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoic acid;2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;methane
CID 159643259
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid
CID 70510370
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
CID 59912501
[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 58469815
[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
CID 102148298
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 70423512

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The IUPAC name of 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid (CID 158327444) is 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid.
What is the SMILES notation for 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The canonical SMILES for 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid is CCC1CC(C(C)(O)CC(=O)O)C(CC)O1.CCC1CC(C(CC(=O)O)OC(C)=O)C(CC)O1.CCC1CC(C(CC(=O)O)OC2CCCCO2)C(CC)O1.CCC1CC(C)(C(=O)O)C(CC)O1.CCC1CC(CC(C)(O)CC(=O)O)C(CC)O1.CCC1CC(CC(O)CC(=O)O)C(CC)O1.CCC1OC(CC)C(C(=O)O)C1C.
What is the InChIKey of 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
The InChIKey is GPOVAUKMQUQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5.C13H22O5.C13H24O4.2C12H22O4.2C10H18O3/c1-3-11-9-12(13(4-2)20-11)14(10-15(17)18)21-16-7-5-6-8-19-16;1-4-9-6-10(11(5-2)18-9)12(7-13(15)16)17-8(3)14;1-4-10-6-9(11(5-2)17-10)7-13(3,16)8-12(14)15;1-4-8-6-9(10(5-2)16-8)12(3,15)7-11(13)14;1-3-10-6-8(11(4-2)16-10)5-9(13)7-12(14)15;1-4-7-6-10(3,9(11)12)8(5-2)13-7;1-4-7-6(3)9(10(11)12)8(5-2)13-7/h11-14,16H,3-10H2,1-2H3,(H,17,18);9-12H,4-7H2,1-3H3,(H,15,16);9-11,16H,4-8H2,1-3H3,(H,14,15);8-10,15H,4-7H2,1-3H3,(H,13,14);8-11,13H,3-7H2,1-2H3,(H,14,15);7-8H,4-6H2,1-3H3,(H,11,12);6-9H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid?
3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid has a molecular weight of 1636.15 g/mol, XLogP of 14.73, 36 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoic acid;2,5-diethyl-3-methyloxolane-3-carboxylic acid;2,5-diethyl-4-methyloxolane-3-carboxylic acid;3-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoic acid;4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoic acid;3-(2,5-diethyloxolan-3-yl)-3-(oxan-2-yloxy)propanoic acid is sourced from PubChem (CID 158327444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).