2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C16H26O8 — CID 87579631

IUPAC2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCC(CC)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C16H26O8/c1-4-6-7-11(5-2)14(10(3)17)24-13(20)9-16(23,15(21)22)8-12(18)19/h11,14,23H,4-9H2,1-3H3,(H,18,19)(H,21,22)
InChIKeyJJHAVEZWJHDLIT-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.38
Rot. Bonds12

About 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87579631) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87579631
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCC(CC)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C16H26O8/c1-4-6-7-11(5-2)14(10(3)17)24-13(20)9-16(23,15(21)22)8-12(18)19/h11,14,23H,4-9H2,1-3H3,(H,18,19)(H,21,22)
InChIKeyJJHAVEZWJHDLIT-UHFFFAOYSA-N
XLogP1.38
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 129030998
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 170160343
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708
2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
CID 10208799
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87579631) is 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCC(CC)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is JJHAVEZWJHDLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-4-6-7-11(5-2)14(10(3)17)24-13(20)9-16(23,15(21)22)8-12(18)19/h11,14,23H,4-9H2,1-3H3,(H,18,19)(H,21,22).
What are the key properties of 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 346.38 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87579631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).