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

C12H20O4 — CID 91717775

IUPAC4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C12H20O4/c1-5-8-15-10(13)6-7-11(14)16-9-12(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyJHQRAHAHOQZSIF-VOTSOKGWSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds5

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

4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate (PubChem CID 91717775) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate
PubChem CID91717775
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C12H20O4/c1-5-8-15-10(13)6-7-11(14)16-9-12(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyJHQRAHAHOQZSIF-VOTSOKGWSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
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-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate (CID 91717775) is 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate?
The InChIKey is JHQRAHAHOQZSIF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-15-10(13)6-7-11(14)16-9-12(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of 4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate?
4-O-(2,2-dimethylpropyl) 1-O-propyl (E)-but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 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-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91717775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).