5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane

C22H36O3 — CID 166060654

IUPAC5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCOCC1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-13-16-23-17-22(2)18-24-21(25-19-22)20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3
InChIKeySZDNHSYUQPASQW-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.90
Rot. Bonds12

About 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane

5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane (PubChem CID 166060654) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
PubChem CID166060654
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCOCC1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-13-16-23-17-22(2)18-24-21(25-19-22)20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3
InChIKeySZDNHSYUQPASQW-UHFFFAOYSA-N
XLogP5.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
CID 101060339
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
5,5-bis(ethoxymethyl)-2-phenyl-1,3-dioxane
CID 12857507
2-(heptoxymethyl)-2-methyloxirane
CID 23468444
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one
CID 54224848
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
3-[6-[2-(9,9-dihexyl-7-methylfluoren-2-yl)-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
CID 59273815

Frequently Asked Questions

What is the IUPAC name of 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane?
The IUPAC name of 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane (CID 166060654) is 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane is CCCCCCCCCCOCC1(C)COC(c2ccccc2)OC1.
What is the InChIKey of 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane?
The InChIKey is SZDNHSYUQPASQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-13-16-23-17-22(2)18-24-21(25-19-22)20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3.
What are the key properties of 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane?
5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane has a molecular weight of 348.53 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 166060654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).