diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate

C14H20O5 — CID 44604376

IUPACdiethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,15H,1,5-6,9-11H2,2-3H3
InChIKeyWPHFIMWRFBVMJL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.06
Rot. Bonds7

About diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate

diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 44604376) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID44604376
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O5/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,15H,1,5-6,9-11H2,2-3H3
InChIKeyWPHFIMWRFBVMJL-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate (CID 44604376) is diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#CCO)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is WPHFIMWRFBVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,15H,1,5-6,9-11H2,2-3H3.
What are the key properties of diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate?
diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-hydroxybut-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 44604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).