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

C13H22O4 — CID 91722508

IUPAC4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C13H22O4/c1-10(2)8-16-11(14)6-7-12(15)17-9-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyUPVOKGILMRRESI-VOTSOKGWSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds5

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

4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91722508) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91722508
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C13H22O4/c1-10(2)8-16-11(14)6-7-12(15)17-9-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyUPVOKGILMRRESI-VOTSOKGWSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91722508) is 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is CC(C)COC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is UPVOKGILMRRESI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)8-16-11(14)6-7-12(15)17-9-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+.
What are the key properties of 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpropyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91722508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).