3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate

C13H20O4 — CID 91698353

IUPAC3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C13H20O4/c1-5-10(3)12(14)16-8-7-9-17-13(15)11(4)6-2/h5-6H,7-9H2,1-4H3/b10-5+,11-6+
InChIKeyCUYYUCBNBIAVDR-YOYBCKCWSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds6

About 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate

3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate (PubChem CID 91698353) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate
PubChem CID91698353
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C13H20O4/c1-5-10(3)12(14)16-8-7-9-17-13(15)11(4)6-2/h5-6H,7-9H2,1-4H3/b10-5+,11-6+
InChIKeyCUYYUCBNBIAVDR-YOYBCKCWSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-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-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate?
The IUPAC name of 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate (CID 91698353) is 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCOC(=O)/C(C)=C/C.
What is the InChIKey of 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate?
The InChIKey is CUYYUCBNBIAVDR-YOYBCKCWSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-10(3)12(14)16-8-7-9-17-13(15)11(4)6-2/h5-6H,7-9H2,1-4H3/b10-5+,11-6+.
What are the key properties of 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate?
3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylbut-2-enoyl]oxypropyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).