dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate

C11H16O5 — CID 121223232

IUPACdimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C1(C)CCCO1
InChIInChI=1S/C11H16O5/c1-11(5-4-6-16-11)8(10(13)15-3)7-9(12)14-2/h7H,4-6H2,1-3H3/b8-7-
InChIKeyRBEZPANODQMDNR-FPLPWBNLSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds3

About dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate

dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate (PubChem CID 121223232) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate
PubChem CID121223232
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C1(C)CCCO1
InChIInChI=1S/C11H16O5/c1-11(5-4-6-16-11)8(10(13)15-3)7-9(12)14-2/h7H,4-6H2,1-3H3/b8-7-
InChIKeyRBEZPANODQMDNR-FPLPWBNLSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate (CID 121223232) is dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C1(C)CCCO1.
What is the InChIKey of dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate?
The InChIKey is RBEZPANODQMDNR-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(5-4-6-16-11)8(10(13)15-3)7-9(12)14-2/h7H,4-6H2,1-3H3/b8-7-.
What are the key properties of dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate?
dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-methyloxolan-2-yl)but-2-enedioate is sourced from PubChem (CID 121223232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).