[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate

C15H28O6 — CID 121423061

IUPAC[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(CC(C)(C)O)C(C)(C)O
InChIInChI=1S/C15H28O6/c1-7-10(2)13(17)20-9-12(16)21-11(15(5,6)19)8-14(3,4)18/h10-11,18-19H,7-9H2,1-6H3
InChIKeyKUUHTVAWGKDCOG-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.42
Rot. Bonds8

About [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate

[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate (PubChem CID 121423061) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
PubChem CID121423061
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(CC(C)(C)O)C(C)(C)O
InChIInChI=1S/C15H28O6/c1-7-10(2)13(17)20-9-12(16)21-11(15(5,6)19)8-14(3,4)18/h10-11,18-19H,7-9H2,1-6H3
InChIKeyKUUHTVAWGKDCOG-UHFFFAOYSA-N
XLogP1.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate with MolForge

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Related Compounds

ethane;ethyl 2-methylbutanoate
CID 144747106
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
propyl (2R)-2-methylbutanoate
CID 86306230
(1,1,5,5-tetrafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
CID 126549876
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate
CID 121423055
4-hydroxy-2,4-dimethylpentanamide
CID 89306477
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
CID 90336510
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate (CID 121423061) is [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC(CC(C)(C)O)C(C)(C)O.
What is the InChIKey of [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The InChIKey is KUUHTVAWGKDCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-7-10(2)13(17)20-9-12(16)21-11(15(5,6)19)8-14(3,4)18/h10-11,18-19H,7-9H2,1-6H3.
What are the key properties of [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate has a molecular weight of 304.38 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 121423061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).