2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol

C13H24O4 — CID 22910574

IUPAC2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol
SMILESCC/C=C/C1COC(CCC(CO)CO)OC1
InChIInChI=1S/C13H24O4/c1-2-3-4-12-9-16-13(17-10-12)6-5-11(7-14)8-15/h3-4,11-15H,2,5-10H2,1H3/b4-3+
InChIKeyAZOBOWUBCGQABL-ONEGZZNKSA-N
MW244.33 g/mol
LogP1.32
Rot. Bonds7

About 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol

2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol (PubChem CID 22910574) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol
PubChem CID22910574
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol
SMILESCC/C=C/C1COC(CCC(CO)CO)OC1
InChIInChI=1S/C13H24O4/c1-2-3-4-12-9-16-13(17-10-12)6-5-11(7-14)8-15/h3-4,11-15H,2,5-10H2,1H3/b4-3+
InChIKeyAZOBOWUBCGQABL-ONEGZZNKSA-N
XLogP1.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol (CID 22910574) is 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol is CC/C=C/C1COC(CCC(CO)CO)OC1.
What is the InChIKey of 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol?
The InChIKey is AZOBOWUBCGQABL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H24O4/c1-2-3-4-12-9-16-13(17-10-12)6-5-11(7-14)8-15/h3-4,11-15H,2,5-10H2,1H3/b4-3+.
What are the key properties of 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol?
2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol has a molecular weight of 244.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol is sourced from PubChem (CID 22910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).