2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane

C22H36O3 — CID 54505842

IUPAC2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1C
InChIInChI=1S/C22H36O3/c1-4-6-8-9-10-11-20-17-24-22(25-18(20)3)19-12-14-21(15-13-19)23-16-7-5-2/h12-15,18,20,22H,4-11,16-17H2,1-3H3
InChIKeyYFQDQAAQEZPNDS-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.28
Rot. Bonds11

About 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane

2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane (PubChem CID 54505842) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
PubChem CID54505842
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1C
InChIInChI=1S/C22H36O3/c1-4-6-8-9-10-11-20-17-24-22(25-18(20)3)19-12-14-21(15-13-19)23-16-7-5-2/h12-15,18,20,22H,4-11,16-17H2,1-3H3
InChIKeyYFQDQAAQEZPNDS-UHFFFAOYSA-N
XLogP6.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.28
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

2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
CID 22000879
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
5-butyl-4-methyl-2-(4-propylphenyl)-1,3-dioxane
CID 54287850
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
2-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]-6-[4-[(2R,5R)-5-decyl-4-methyl-1,3-dioxan-2-yl]phenyl]imidazo[2,1-b][1,3]thiazole
CID 67640714
4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
CID 82774938
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane?
The IUPAC name of 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane (CID 54505842) is 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane?
The canonical SMILES for 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane is CCCCCCCC1COC(c2ccc(OCCCC)cc2)OC1C.
What is the InChIKey of 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane?
The InChIKey is YFQDQAAQEZPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-6-8-9-10-11-20-17-24-22(25-18(20)3)19-12-14-21(15-13-19)23-16-7-5-2/h12-15,18,20,22H,4-11,16-17H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane?
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane has a molecular weight of 348.53 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane is sourced from PubChem (CID 54505842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).