1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate

C13H20O4 — CID 91701339

IUPAC1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H20O4/c1-10(2)7-8-16-12(14)5-6-13(15)17-9-11(3)4/h5-7,11H,8-9H2,1-4H3/b6-5+
InChIKeyJZHQGAODDNWNCN-AATRIKPKSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate

1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91701339) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91701339
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H20O4/c1-10(2)7-8-16-12(14)5-6-13(15)17-9-11(3)4/h5-7,11H,8-9H2,1-4H3/b6-5+
InChIKeyJZHQGAODDNWNCN-AATRIKPKSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91701339) is 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate is CC(C)=CCOC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is JZHQGAODDNWNCN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)7-8-16-12(14)5-6-13(15)17-9-11(3)4/h5-7,11H,8-9H2,1-4H3/b6-5+.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate?
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).