diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate

C15H26O6 — CID 101158836

IUPACdiethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate
SMILESCCCCCC[C@H](C=O)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-4-7-8-9-10-12(11-16)15(19,13(17)20-5-2)14(18)21-6-3/h11-12,19H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyVHAAWVXFIPIKIF-GFCCVEGCSA-N
MW302.37 g/mol
LogP1.63
Rot. Bonds11

About diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate

diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate (PubChem CID 101158836) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate
PubChem CID101158836
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namediethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate
SMILESCCCCCC[C@H](C=O)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-4-7-8-9-10-12(11-16)15(19,13(17)20-5-2)14(18)21-6-3/h11-12,19H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyVHAAWVXFIPIKIF-GFCCVEGCSA-N
XLogP1.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2,3-dihydroxy-2-(3-methylbutyl)-, dimethyl ester
CID 560779
dimethyl (2R,3S)-2-hydroxy-2-methyl-3-tetradecylbutanedioate
CID 11760500
dimethyl (2R,3R)-2-hydroxy-2-methyl-3-tetradecylbutanedioate
CID 11810837
Diethyl 5-hydroxy-4-methyl-5-propyl-1,2-dioxolane-3,3-dicarboxylate
CID 45382046
Diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
CID 72761045
Diethyl 2-hydroxy-2-(1-oxobutan-2-yl)propanedioate
CID 121221139
1-Penta-decylglyceryl ether
CID 129724850
ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate
CID 134939736
Diethyl 2-hydroxy-2-(1-oxooctan-2-yl)propanedioate
CID 135005940
Methyl 2-hydroxy-3-oxo-2-(2-oxocyclohexyl)pentanoate
CID 176428508
Methyl 2-hydroxy-3-oxo-2-(2-oxocyclohexyl)butanoate
CID 176428512
(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoic acid
CID 11424763

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate (CID 101158836) is diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate is CCCCCC[C@H](C=O)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate?
The InChIKey is VHAAWVXFIPIKIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26O6/c1-4-7-8-9-10-12(11-16)15(19,13(17)20-5-2)14(18)21-6-3/h11-12,19H,4-10H2,1-3H3/t12-/m1/s1.
What are the key properties of diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate?
diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate has a molecular weight of 302.37 g/mol, XLogP of 1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-[(2S)-1-oxooctan-2-yl]propanedioate is sourced from PubChem (CID 101158836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).