5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane

C19H34O4 — CID 57218555

IUPAC5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
SMILESCCC=CC1COC(CCC2COC(CCCCC)OC2)OC1
InChIInChI=1S/C19H34O4/c1-3-5-7-9-18-20-14-17(15-21-18)10-11-19-22-12-16(13-23-19)8-6-4-2/h6,8,16-19H,3-5,7,9-15H2,1-2H3
InChIKeySZMCGALIINYENB-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.29
Rot. Bonds9

About 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane

5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane (PubChem CID 57218555) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
PubChem CID57218555
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
SMILESCCC=CC1COC(CCC2COC(CCCCC)OC2)OC1
InChIInChI=1S/C19H34O4/c1-3-5-7-9-18-20-14-17(15-21-18)10-11-19-22-12-16(13-23-19)8-6-4-2/h6,8,16-19H,3-5,7,9-15H2,1-2H3
InChIKeySZMCGALIINYENB-UHFFFAOYSA-N
XLogP4.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-pent-3-enyl]-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 22910733
2-ethyl-5-[2-[5-[(Z)-prop-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 70186654
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910675
2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 162195282
2-butyl-5-ethyl-1,3-dioxane
CID 89076507
2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 54348466
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol
CID 22910574
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649
2,5-dipropyl-1,3-dioxane
CID 21043213
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane?
The IUPAC name of 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane (CID 57218555) is 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane is CCC=CC1COC(CCC2COC(CCCCC)OC2)OC1.
What is the InChIKey of 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane?
The InChIKey is SZMCGALIINYENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-5-7-9-18-20-14-17(15-21-18)10-11-19-22-12-16(13-23-19)8-6-4-2/h6,8,16-19H,3-5,7,9-15H2,1-2H3.
What are the key properties of 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane?
5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane has a molecular weight of 326.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 57218555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).