diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

C14H22O6 — CID 135074641

IUPACdiethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCCOC(=O)C(C/C=C\CO)(CCC=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-3-19-12(17)14(9-7-11-16,8-5-6-10-15)13(18)20-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3/b6-5-
InChIKeySFHWBNYMYGCMCY-WAYWQWQTSA-N
MW286.32 g/mol
LogP1.02
Rot. Bonds10

About diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (PubChem CID 135074641) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
PubChem CID135074641
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCCOC(=O)C(C/C=C\CO)(CCC=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-3-19-12(17)14(9-7-11-16,8-5-6-10-15)13(18)20-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3/b6-5-
InChIKeySFHWBNYMYGCMCY-WAYWQWQTSA-N
XLogP1.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (CID 135074641) is diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is CCOC(=O)C(C/C=C\CO)(CCC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The InChIKey is SFHWBNYMYGCMCY-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H22O6/c1-3-19-12(17)14(9-7-11-16,8-5-6-10-15)13(18)20-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3/b6-5-.
What are the key properties of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is sourced from PubChem (CID 135074641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).