1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C13H24O6 — CID 20744959

IUPAC1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCCOC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC
InChIInChI=1S/C13H24O6/c1-5-19-11(15)13(17,9-10(14)18-4)8-6-7-12(2,3)16/h16-17H,5-9H2,1-4H3
InChIKeyZZAIVSWZNPVDRU-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.78
Rot. Bonds8

About 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 20744959) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
PubChem CID20744959
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCCOC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC
InChIInChI=1S/C13H24O6/c1-5-19-11(15)13(17,9-10(14)18-4)8-6-7-12(2,3)16/h16-17H,5-9H2,1-4H3
InChIKeyZZAIVSWZNPVDRU-UHFFFAOYSA-N
XLogP0.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-carbamoyl-3,6-dihydroxy-6-methylheptanoate
CID 155120798
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 139293448
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
CID 162720781

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 20744959) is 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is CCOC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The InChIKey is ZZAIVSWZNPVDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-5-19-11(15)13(17,9-10(14)18-4)8-6-7-12(2,3)16/h16-17H,5-9H2,1-4H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 276.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 20744959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).