2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid

C26H46O8 — CID 87917391

IUPAC2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)(C(=O)O)C(C(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C26H46O8/c1-4-6-8-10-12-13-15-16-18-33-22(28)20-26(32,25(30)31)23(21(3)27)24(29)34-19-17-14-11-9-7-5-2/h23,32H,4-20H2,1-3H3,(H,30,31)
InChIKeyMHXZMSMBESHFJT-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.99
Rot. Bonds22

About 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid

2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid (PubChem CID 87917391) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
PubChem CID87917391
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)(C(=O)O)C(C(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C26H46O8/c1-4-6-8-10-12-13-15-16-18-33-22(28)20-26(32,25(30)31)23(21(3)27)24(29)34-19-17-14-11-9-7-5-2/h23,32H,4-20H2,1-3H3,(H,30,31)
InChIKeyMHXZMSMBESHFJT-UHFFFAOYSA-N
XLogP4.99
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.99
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

trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22287942
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
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
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498

Frequently Asked Questions

What is the IUPAC name of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid?
The IUPAC name of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid (CID 87917391) is 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid.
What is the SMILES notation for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid?
The canonical SMILES for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid is CCCCCCCCCCOC(=O)CC(O)(C(=O)O)C(C(C)=O)C(=O)OCCCCCCCC.
What is the InChIKey of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid?
The InChIKey is MHXZMSMBESHFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-4-6-8-10-12-13-15-16-18-33-22(28)20-26(32,25(30)31)23(21(3)27)24(29)34-19-17-14-11-9-7-5-2/h23,32H,4-20H2,1-3H3,(H,30,31).
What are the key properties of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid?
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid has a molecular weight of 486.65 g/mol, XLogP of 4.99, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid is sourced from PubChem (CID 87917391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).