2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid

C20H34O8 — CID 87175839

IUPAC2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCC(CC)C(CC)(CC)OC(=O)C(C(C)=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34O8/c1-6-10-11-14(7-2)19(8-3,9-4)28-17(24)16(13(5)21)20(27,18(25)26)12-15(22)23/h14,16,27H,6-12H2,1-5H3,(H,22,23)(H,25,26)
InChIKeyQGSXRVALBPRIGW-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.80
Rot. Bonds14

About 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid

2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid (PubChem CID 87175839) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid
PubChem CID87175839
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCC(CC)C(CC)(CC)OC(=O)C(C(C)=O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34O8/c1-6-10-11-14(7-2)19(8-3,9-4)28-17(24)16(13(5)21)20(27,18(25)26)12-15(22)23/h14,16,27H,6-12H2,1-5H3,(H,22,23)(H,25,26)
InChIKeyQGSXRVALBPRIGW-UHFFFAOYSA-N
XLogP2.80
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2,3-diethyl-2-hydroxypentanoic acid
CID 79303581
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
CID 175370933
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843
azane;2,3,3-tributyl-2,4-diethyloctanoic acid
CID 174659015
2-[2-(4-ethyl-2-oxooctan-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87579631
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid (CID 87175839) is 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid is CCCCC(CC)C(CC)(CC)OC(=O)C(C(C)=O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is QGSXRVALBPRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-6-10-11-14(7-2)19(8-3,9-4)28-17(24)16(13(5)21)20(27,18(25)26)12-15(22)23/h14,16,27H,6-12H2,1-5H3,(H,22,23)(H,25,26).
What are the key properties of 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid?
2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethyloctan-3-yloxy)-1,3-dioxobutan-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).