methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate

C13H20O4 — CID 134860775

IUPACmethyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESC=C[C@H]1C[C@@H](C/C=C\C(=O)OC)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-5-10-9-11(17-13(2,3)16-10)7-6-8-12(14)15-4/h5-6,8,10-11H,1,7,9H2,2-4H3/b8-6-/t10-,11+/m0/s1
InChIKeyORQCJTFPMNUEGF-OBCZMHBZSA-N
MW240.30 g/mol
LogP2.20
Rot. Bonds4

About methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate

methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 134860775) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID134860775
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESC=C[C@H]1C[C@@H](C/C=C\C(=O)OC)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-5-10-9-11(17-13(2,3)16-10)7-6-8-12(14)15-4/h5-6,8,10-11H,1,7,9H2,2-4H3/b8-6-/t10-,11+/m0/s1
InChIKeyORQCJTFPMNUEGF-OBCZMHBZSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate (CID 134860775) is methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate is C=C[C@H]1C[C@@H](C/C=C\C(=O)OC)OC(C)(C)O1.
What is the InChIKey of methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is ORQCJTFPMNUEGF-OBCZMHBZSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-10-9-11(17-13(2,3)16-10)7-6-8-12(14)15-4/h5-6,8,10-11H,1,7,9H2,2-4H3/b8-6-/t10-,11+/m0/s1.
What are the key properties of methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4R,6R)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 134860775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).