2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane

C19H30O3 — CID 23041609

IUPAC2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
SMILESCCCCCC1CCOC(c2ccc(OCCCC)cc2)O1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-18-13-15-21-19(22-18)16-9-11-17(12-10-16)20-14-6-4-2/h9-12,18-19H,3-8,13-15H2,1-2H3
InChIKeyYHWFUENZTQGOAH-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.25
Rot. Bonds9

About 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane

2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane (PubChem CID 23041609) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
PubChem CID23041609
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
SMILESCCCCCC1CCOC(c2ccc(OCCCC)cc2)O1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-18-13-15-21-19(22-18)16-9-11-17(12-10-16)20-14-6-4-2/h9-12,18-19H,3-8,13-15H2,1-2H3
InChIKeyYHWFUENZTQGOAH-UHFFFAOYSA-N
XLogP5.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.25
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)-4-ethyl-1,3-dioxane
CID 23041443
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
2-[2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethoxy-dimethylsilane
CID 175588406

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane?
The IUPAC name of 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane (CID 23041609) is 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane?
The canonical SMILES for 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane is CCCCCC1CCOC(c2ccc(OCCCC)cc2)O1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane?
The InChIKey is YHWFUENZTQGOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-7-8-18-13-15-21-19(22-18)16-9-11-17(12-10-16)20-14-6-4-2/h9-12,18-19H,3-8,13-15H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane?
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane has a molecular weight of 306.45 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane is sourced from PubChem (CID 23041609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).