2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid

C11H18O5 — CID 12897708

IUPAC2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid
SMILESCCCCC1OC(=O)C(C(C)C(=O)O)C1O
InChIInChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyLDJXVHDILYLMCX-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.80
Rot. Bonds5

About 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid

2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid (PubChem CID 12897708) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid
PubChem CID12897708
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid
SMILESCCCCC1OC(=O)C(C(C)C(=O)O)C1O
InChIInChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyLDJXVHDILYLMCX-UHFFFAOYSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid
CID 70600519
2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
CID 70612440
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
4-butyl-3-methyloxetan-2-one
CID 173294472
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
2-(2-butyl-3-oxocyclopentyl)propanoic acid
CID 154943990
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
CID 146171515
(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
CID 10830956
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 175653837
3-butyloxiran-2-one
CID 18762090

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid?
The IUPAC name of 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid (CID 12897708) is 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid?
The canonical SMILES for 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid is CCCCC1OC(=O)C(C(C)C(=O)O)C1O.
What is the InChIKey of 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid?
The InChIKey is LDJXVHDILYLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid?
2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid is sourced from PubChem (CID 12897708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).