5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane

C36H56O5 — CID 101060339

IUPAC5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCOCC1(COCc2ccc(OC)cc2)COC(c2ccccc2)OC1
InChIInChI=1S/C36H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-28-36(29-39-27-32-22-24-34(37-2)25-23-32)30-40-35(41-31-36)33-20-17-16-18-21-33/h16-18,20-25,35H,3-15,19,26-31H2,1-2H3
InChIKeyGTKIZFHXNYKSEC-UHFFFAOYSA-N
MW568.84 g/mol
LogP9.44
Rot. Bonds23

About 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane

5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane (PubChem CID 101060339) has the molecular formula C36H56O5 and a molecular weight of 568.84 g/mol. Its IUPAC name is 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
PubChem CID101060339
Molecular FormulaC36H56O5
Molecular Weight568.84 g/mol
Exact Mass568.41
IUPAC Name5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCOCC1(COCc2ccc(OC)cc2)COC(c2ccccc2)OC1
InChIInChI=1S/C36H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-28-36(29-39-27-32-22-24-34(37-2)25-23-32)30-40-35(41-31-36)33-20-17-16-18-21-33/h16-18,20-25,35H,3-15,19,26-31H2,1-2H3
InChIKeyGTKIZFHXNYKSEC-UHFFFAOYSA-N
XLogP9.44
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 166060654
3-(butoxymethyl)-3-ethyloxetane;3-ethyl-3-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxymethyl]oxetane;3-ethyl-3-[[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]methoxymethyl]oxetane;3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 159566916
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
5,5-bis(ethoxymethyl)-2-phenyl-1,3-dioxane
CID 12857507
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
3,3-bis(octoxymethyl)oxetane
CID 58963686
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 10817094
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane?
The IUPAC name of 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane (CID 101060339) is 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane is CCCCCCCCCCCCCCCCOCC1(COCc2ccc(OC)cc2)COC(c2ccccc2)OC1.
What is the InChIKey of 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane?
The InChIKey is GTKIZFHXNYKSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-28-36(29-39-27-32-22-24-34(37-2)25-23-32)30-40-35(41-31-36)33-20-17-16-18-21-33/h16-18,20-25,35H,3-15,19,26-31H2,1-2H3.
What are the key properties of 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane?
5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane has a molecular weight of 568.84 g/mol, XLogP of 9.44, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane is sourced from PubChem (CID 101060339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).