methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate

C12H18O5 — CID 101436075

IUPACmethyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(OC(=O)OCC)/C(C)=C/C
InChIInChI=1S/C12H18O5/c1-6-8(3)10(9(4)11(13)15-5)17-12(14)16-7-2/h6,10H,4,7H2,1-3,5H3/b8-6+
InChIKeyRUPQMJNBYOHLCO-SOFGYWHQSA-N
MW242.27 g/mol
LogP2.22
Rot. Bonds5

About methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate

methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate (PubChem CID 101436075) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate
PubChem CID101436075
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(OC(=O)OCC)/C(C)=C/C
InChIInChI=1S/C12H18O5/c1-6-8(3)10(9(4)11(13)15-5)17-12(14)16-7-2/h6,10H,4,7H2,1-3,5H3/b8-6+
InChIKeyRUPQMJNBYOHLCO-SOFGYWHQSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate?
The IUPAC name of methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate (CID 101436075) is methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate.
What is the SMILES notation for methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate?
The canonical SMILES for methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate is C=C(C(=O)OC)C(OC(=O)OCC)/C(C)=C/C.
What is the InChIKey of methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate?
The InChIKey is RUPQMJNBYOHLCO-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-8(3)10(9(4)11(13)15-5)17-12(14)16-7-2/h6,10H,4,7H2,1-3,5H3/b8-6+.
What are the key properties of methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate?
methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate has a molecular weight of 242.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate is sourced from PubChem (CID 101436075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).