4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate

C11H14O4 — CID 101136791

IUPAC4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate
SMILESC=C/C=C/COC(=O)/C(C)=C/C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-15-11(13)9(2)8-10(12)14-3/h4-6,8H,1,7H2,2-3H3/b6-5+,9-8+
InChIKeyFYBYZDPLGBIYAE-HHWLVVFRSA-N
MW210.23 g/mol
LogP1.39
Rot. Bonds5

About 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate

4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate (PubChem CID 101136791) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate
PubChem CID101136791
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate
SMILESC=C/C=C/COC(=O)/C(C)=C/C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-15-11(13)9(2)8-10(12)14-3/h4-6,8H,1,7H2,2-3H3/b6-5+,9-8+
InChIKeyFYBYZDPLGBIYAE-HHWLVVFRSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate (CID 101136791) is 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate is C=C/C=C/COC(=O)/C(C)=C/C(=O)OC.
What is the InChIKey of 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate?
The InChIKey is FYBYZDPLGBIYAE-HHWLVVFRSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-6-7-15-11(13)9(2)8-10(12)14-3/h4-6,8H,1,7H2,2-3H3/b6-5+,9-8+.
What are the key properties of 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate?
4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate has a molecular weight of 210.23 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 101136791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).