1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C11H16O6 — CID 88940706

IUPAC1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H16O6/c1-8(2)11(14)17-7-6-16-10(13)5-4-9(12)15-3/h1,4-7H2,2-3H3
InChIKeyMDJPHRKVZPBRHK-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds7

About 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 88940706) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID88940706
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H16O6/c1-8(2)11(14)17-7-6-16-10(13)5-4-9(12)15-3/h1,4-7H2,2-3H3
InChIKeyMDJPHRKVZPBRHK-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 88940706) is 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is MDJPHRKVZPBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-8(2)11(14)17-7-6-16-10(13)5-4-9(12)15-3/h1,4-7H2,2-3H3.
What are the key properties of 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 88940706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).