ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate

C13H22O4 — CID 11064577

IUPACethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C13H22O4/c1-5-15-12(14)8-6-7-11-10(2)9-16-13(3,4)17-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11-/m1/s1
InChIKeyZURYCECXIYLLSK-AQKAQLFCSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds4

About ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate

ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 11064577) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID11064577
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C13H22O4/c1-5-15-12(14)8-6-7-11-10(2)9-16-13(3,4)17-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11-/m1/s1
InChIKeyZURYCECXIYLLSK-AQKAQLFCSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-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 ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate (CID 11064577) is ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is ZURYCECXIYLLSK-AQKAQLFCSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-15-12(14)8-6-7-11-10(2)9-16-13(3,4)17-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11-/m1/s1.
What are the key properties of ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 11064577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).