methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate

C10H14O5 — CID 70882954

IUPACmethyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-10(2)14-7(9(12)15-10)5-4-6-8(11)13-3/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyLDOAIKHZAVAEHQ-GQCTYLIASA-N
MW214.22 g/mol
LogP0.78
Rot. Bonds3

About methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate

methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate (PubChem CID 70882954) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate
PubChem CID70882954
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-10(2)14-7(9(12)15-10)5-4-6-8(11)13-3/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyLDOAIKHZAVAEHQ-GQCTYLIASA-N
XLogP0.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.78
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 methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate (CID 70882954) is methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate is COC(=O)/C=C/CC1OC(C)(C)OC1=O.
What is the InChIKey of methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate?
The InChIKey is LDOAIKHZAVAEHQ-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-7(9(12)15-10)5-4-6-8(11)13-3/h4,6-7H,5H2,1-3H3/b6-4+.
What are the key properties of methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate?
methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate is sourced from PubChem (CID 70882954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).