3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate

C26H42O9 — CID 88903776

IUPAC3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate
SMILESC=CC(=O)COCCCOCC(CC)(COCCCOCC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C26H42O9/c1-5-23(27)18-30-12-9-14-32-20-26(8-4,22-34-16-11-17-35-25(29)7-3)21-33-15-10-13-31-19-24(28)6-2/h5-7H,1-3,8-22H2,4H3
InChIKeyPKYDUDBQPFNZGH-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.88
Rot. Bonds26

About 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate

3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate (PubChem CID 88903776) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate
PubChem CID88903776
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate
SMILESC=CC(=O)COCCCOCC(CC)(COCCCOCC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C26H42O9/c1-5-23(27)18-30-12-9-14-32-20-26(8-4,22-34-16-11-17-35-25(29)7-3)21-33-15-10-13-31-19-24(28)6-2/h5-7H,1-3,8-22H2,4H3
InChIKeyPKYDUDBQPFNZGH-UHFFFAOYSA-N
XLogP2.88
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate (CID 88903776) is 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate is C=CC(=O)COCCCOCC(CC)(COCCCOCC(=O)C=C)COCCCOC(=O)C=C.
What is the InChIKey of 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate?
The InChIKey is PKYDUDBQPFNZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9/c1-5-23(27)18-30-12-9-14-32-20-26(8-4,22-34-16-11-17-35-25(29)7-3)21-33-15-10-13-31-19-24(28)6-2/h5-7H,1-3,8-22H2,4H3.
What are the key properties of 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate?
3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate has a molecular weight of 498.61 g/mol, XLogP of 2.88, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[3-(2-oxobut-3-enoxy)propoxymethyl]butoxy]propyl prop-2-enoate is sourced from PubChem (CID 88903776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).