bis(2,2-dimethylpropyl) (E)-but-2-enedioate

C14H24O4 — CID 22131916

IUPACbis(2,2-dimethylpropyl) (E)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyCIOZGLCXMLEEIC-BQYQJAHWSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds4

About bis(2,2-dimethylpropyl) (E)-but-2-enedioate

bis(2,2-dimethylpropyl) (E)-but-2-enedioate (PubChem CID 22131916) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) (E)-but-2-enedioate
PubChem CID22131916
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namebis(2,2-dimethylpropyl) (E)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyCIOZGLCXMLEEIC-BQYQJAHWSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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 bis(2,2-dimethylpropyl) (E)-but-2-enedioate?
The IUPAC name of bis(2,2-dimethylpropyl) (E)-but-2-enedioate (CID 22131916) is bis(2,2-dimethylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) (E)-but-2-enedioate is CC(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) (E)-but-2-enedioate?
The InChIKey is CIOZGLCXMLEEIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of bis(2,2-dimethylpropyl) (E)-but-2-enedioate?
bis(2,2-dimethylpropyl) (E)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 22131916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).