1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate

C12H20O5 — CID 22900964

IUPAC1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCC1CO1)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-9(12(14)15-3)5-8(2)11(13)17-7-10-6-16-10/h8-10H,4-7H2,1-3H3
InChIKeyVVAQDADMSFBJOG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds7

About 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate (PubChem CID 22900964) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
PubChem CID22900964
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCC1CO1)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-9(12(14)15-3)5-8(2)11(13)17-7-10-6-16-10/h8-10H,4-7H2,1-3H3
InChIKeyVVAQDADMSFBJOG-UHFFFAOYSA-N
XLogP1.15
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
CID 59408322
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate
CID 141095093
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate
CID 59072491
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
oxiran-2-ylmethyl N-propan-2-ylcarbamate
CID 19812627
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate (CID 22900964) is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OCC1CO1)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate?
The InChIKey is VVAQDADMSFBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-9(12(14)15-3)5-8(2)11(13)17-7-10-6-16-10/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate?
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 22900964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).