4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate

C10H16O6 — CID 59710700

IUPAC4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate
SMILESCC(C)(CC(=O)OCCO)C(=O)OC1CO1
InChIInChI=1S/C10H16O6/c1-10(2,5-7(12)14-4-3-11)9(13)16-8-6-15-8/h8,11H,3-6H2,1-2H3
InChIKeyLARXMPYWCOPJER-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.16
Rot. Bonds6

About 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate

4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate (PubChem CID 59710700) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate
PubChem CID59710700
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate
SMILESCC(C)(CC(=O)OCCO)C(=O)OC1CO1
InChIInChI=1S/C10H16O6/c1-10(2,5-7(12)14-4-3-11)9(13)16-8-6-15-8/h8,11H,3-6H2,1-2H3
InChIKeyLARXMPYWCOPJER-UHFFFAOYSA-N
XLogP-0.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate
CID 59798808
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
CID 90892829
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate
CID 20751114
2-hydroxyethyl propanoate;propanoic acid
CID 175568032

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate?
The IUPAC name of 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate (CID 59710700) is 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate is CC(C)(CC(=O)OCCO)C(=O)OC1CO1.
What is the InChIKey of 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate?
The InChIKey is LARXMPYWCOPJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-10(2,5-7(12)14-4-3-11)9(13)16-8-6-15-8/h8,11H,3-6H2,1-2H3.
What are the key properties of 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate?
4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate has a molecular weight of 232.23 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate is sourced from PubChem (CID 59710700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).