dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate

C19H28O9 — CID 132571669

IUPACdibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1CC(=O)OC1(O)CCC(=O)OC
InChIInChI=1S/C19H28O9/c1-4-6-10-26-17(22)16(18(23)27-11-7-5-2)13-12-15(21)28-19(13,24)9-8-14(20)25-3/h24H,4-12H2,1-3H3
InChIKeyXXTJQQDODGUPIM-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.56
Rot. Bonds11

About dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate

dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate (PubChem CID 132571669) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
PubChem CID132571669
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Namedibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1CC(=O)OC1(O)CCC(=O)OC
InChIInChI=1S/C19H28O9/c1-4-6-10-26-17(22)16(18(23)27-11-7-5-2)13-12-15(21)28-19(13,24)9-8-14(20)25-3/h24H,4-12H2,1-3H3
InChIKeyXXTJQQDODGUPIM-UHFFFAOYSA-N
XLogP1.56
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The IUPAC name of dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate (CID 132571669) is dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate.
What is the SMILES notation for dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The canonical SMILES for dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C1CC(=O)OC1(O)CCC(=O)OC.
What is the InChIKey of dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The InChIKey is XXTJQQDODGUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9/c1-4-6-10-26-17(22)16(18(23)27-11-7-5-2)13-12-15(21)28-19(13,24)9-8-14(20)25-3/h24H,4-12H2,1-3H3.
What are the key properties of dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate has a molecular weight of 400.42 g/mol, XLogP of 1.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate is sourced from PubChem (CID 132571669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).