2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid

C28H50O8 — CID 121388031

IUPAC2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H50O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20-23(28(35,27(33)34)22-24(29)30)26(32)36-25(31)21-18-6-4-2/h23,35H,3-22H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyXTDBESQQXMAIBJ-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.41
Rot. Bonds24

About 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid

2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid (PubChem CID 121388031) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
PubChem CID121388031
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H50O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20-23(28(35,27(33)34)22-24(29)30)26(32)36-25(31)21-18-6-4-2/h23,35H,3-22H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyXTDBESQQXMAIBJ-UHFFFAOYSA-N
XLogP6.41
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 10128480
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982
2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
CID 88541279
2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
heptanoyl 2-octyldodecanoate
CID 135235632
tetradecanoyl 2-hexyldecanoate
CID 175257900
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid (CID 121388031) is 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCC(C(=O)OC(=O)CCCCC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is XTDBESQQXMAIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20-23(28(35,27(33)34)22-24(29)30)26(32)36-25(31)21-18-6-4-2/h23,35H,3-22H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid?
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 514.70 g/mol, XLogP of 6.41, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 121388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).