1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate

C13H22O4 — CID 91722438

IUPAC1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-9-16-11(14)7-8-12(15)17-10-13(2,3)4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyNJMOERZSPDFZIP-BQYQJAHWSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds6

About 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate

1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate (PubChem CID 91722438) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate
PubChem CID91722438
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-9-16-11(14)7-8-12(15)17-10-13(2,3)4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyNJMOERZSPDFZIP-BQYQJAHWSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate (CID 91722438) is 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate?
The InChIKey is NJMOERZSPDFZIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-9-16-11(14)7-8-12(15)17-10-13(2,3)4/h7-8H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2,2-dimethylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91722438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).