1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate

C13H22O6 — CID 141044787

IUPAC1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
SMILESCCCC(O)COC(=O)/C=C/C(=O)OCCOCC
InChIInChI=1S/C13H22O6/c1-3-5-11(14)10-19-13(16)7-6-12(15)18-9-8-17-4-2/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyWNBYCVNOWYDKIG-VOTSOKGWSA-N
MW274.31 g/mol
LogP0.83
Rot. Bonds10

About 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate

1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate (PubChem CID 141044787) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
PubChem CID141044787
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
SMILESCCCC(O)COC(=O)/C=C/C(=O)OCCOCC
InChIInChI=1S/C13H22O6/c1-3-5-11(14)10-19-13(16)7-6-12(15)18-9-8-17-4-2/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyWNBYCVNOWYDKIG-VOTSOKGWSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate (CID 141044787) is 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate is CCCC(O)COC(=O)/C=C/C(=O)OCCOCC.
What is the InChIKey of 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate?
The InChIKey is WNBYCVNOWYDKIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O6/c1-3-5-11(14)10-19-13(16)7-6-12(15)18-9-8-17-4-2/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate?
1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate has a molecular weight of 274.31 g/mol, XLogP of 0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate is sourced from PubChem (CID 141044787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).