methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate

C15H24O4 — CID 5365405

IUPACmethyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C(C)C1OC(C)(C)OCC1C
InChIInChI=1S/C15H24O4/c1-11(8-6-7-9-13(16)17-5)14-12(2)10-18-15(3,4)19-14/h6-9,11-12,14H,10H2,1-5H3/b8-6+,9-7+
InChIKeyOEMXNHSZJZFCCX-CDJQDVQCSA-N
MW268.35 g/mol
LogP2.70
Rot. Bonds4

About methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate

methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate (PubChem CID 5365405) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate
PubChem CID5365405
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C(C)C1OC(C)(C)OCC1C
InChIInChI=1S/C15H24O4/c1-11(8-6-7-9-13(16)17-5)14-12(2)10-18-15(3,4)19-14/h6-9,11-12,14H,10H2,1-5H3/b8-6+,9-7+
InChIKeyOEMXNHSZJZFCCX-CDJQDVQCSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate (CID 5365405) is methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate is COC(=O)/C=C/C=C/C(C)C1OC(C)(C)OCC1C.
What is the InChIKey of methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate?
The InChIKey is OEMXNHSZJZFCCX-CDJQDVQCSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(8-6-7-9-13(16)17-5)14-12(2)10-18-15(3,4)19-14/h6-9,11-12,14H,10H2,1-5H3/b8-6+,9-7+.
What are the key properties of methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate?
methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate has a molecular weight of 268.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(2,2,5-trimethyl-1,3-dioxan-4-yl)hepta-2,4-dienoate is sourced from PubChem (CID 5365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).