3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid

C12H22O5 — CID 87216628

IUPAC3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
SMILESCCCCC(CCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-7-9(6-4-2)17-12(16)10(13)8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHAKFTRFMWJFPFA-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.72
Rot. Bonds9

About 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid

3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid (PubChem CID 87216628) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
PubChem CID87216628
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
SMILESCCCCC(CCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-7-9(6-4-2)17-12(16)10(13)8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHAKFTRFMWJFPFA-UHFFFAOYSA-N
XLogP1.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[4-(2-hydroxy-4-oxo-4-sulfanylbutanoyl)oxyoctoxy]-4-oxobutanethioic S-acid
CID 88831576
nonadecan-4-yl hydrogen carbonate
CID 87300318
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
2-(2-hydroxyhexanoyloxy)pentanoic acid
CID 18760379
4-octan-4-yloxy-2,3,4-trioxobutanoic acid
CID 90415246
ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101034848
acetic acid;4-octan-4-yloxyoctane
CID 175036803
dioctan-4-yl decanedioate
CID 89406892
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
nonadecan-5-yl 2-chloropentanoate
CID 172761780

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid (CID 87216628) is 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid is CCCCC(CCC)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid?
The InChIKey is HAKFTRFMWJFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-7-9(6-4-2)17-12(16)10(13)8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid?
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid is sourced from PubChem (CID 87216628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).