2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid

C23H40O8 — CID 121388050

IUPAC2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
SMILESCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H40O8/c1-3-5-7-8-9-10-11-12-14-16-30-20(25)17-23(29,22(27)28)18-21(26)31-19(24)15-13-6-4-2/h29H,3-18H2,1-2H3,(H,27,28)
InChIKeyVACRMZQABMRJIX-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.31
Rot. Bonds19

About 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid

2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid (PubChem CID 121388050) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid.

Molecular Properties

Compound Name2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
PubChem CID121388050
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
SMILESCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H40O8/c1-3-5-7-8-9-10-11-12-14-16-30-20(25)17-23(29,22(27)28)18-21(26)31-19(24)15-13-6-4-2/h29H,3-18H2,1-2H3,(H,27,28)
InChIKeyVACRMZQABMRJIX-UHFFFAOYSA-N
XLogP4.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
docosanoyl docosanoate;tricosyl icosanoate
CID 175591446
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
CID 87408564
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid?
The IUPAC name of 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid (CID 121388050) is 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid.
What is the SMILES notation for 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid?
The canonical SMILES for 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid is CCCCCCCCCCCOC(=O)CC(O)(CC(=O)OC(=O)CCCCC)C(=O)O.
What is the InChIKey of 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid?
The InChIKey is VACRMZQABMRJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8/c1-3-5-7-8-9-10-11-12-14-16-30-20(25)17-23(29,22(27)28)18-21(26)31-19(24)15-13-6-4-2/h29H,3-18H2,1-2H3,(H,27,28).
What are the key properties of 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid?
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid has a molecular weight of 444.57 g/mol, XLogP of 4.31, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid is sourced from PubChem (CID 121388050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).