4-heptyl-2-(4-pentylphenyl)-1,3-dioxane

C22H36O2 — CID 23041428

IUPAC4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCCCC1CCOC(c2ccc(CCCCC)cc2)O1
InChIInChI=1S/C22H36O2/c1-3-5-7-8-10-12-21-17-18-23-22(24-21)20-15-13-19(14-16-20)11-9-6-4-2/h13-16,21-22H,3-12,17-18H2,1-2H3
InChIKeyNQUBJDOIXURZMS-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.58
Rot. Bonds11

About 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane

4-heptyl-2-(4-pentylphenyl)-1,3-dioxane (PubChem CID 23041428) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
PubChem CID23041428
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCCCC1CCOC(c2ccc(CCCCC)cc2)O1
InChIInChI=1S/C22H36O2/c1-3-5-7-8-10-12-21-17-18-23-22(24-21)20-15-13-19(14-16-20)11-9-6-4-2/h13-16,21-22H,3-12,17-18H2,1-2H3
InChIKeyNQUBJDOIXURZMS-UHFFFAOYSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
CID 23041388
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane?
The IUPAC name of 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane (CID 23041428) is 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane.
What is the SMILES notation for 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane?
The canonical SMILES for 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane is CCCCCCCC1CCOC(c2ccc(CCCCC)cc2)O1.
What is the InChIKey of 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane?
The InChIKey is NQUBJDOIXURZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-7-8-10-12-21-17-18-23-22(24-21)20-15-13-19(14-16-20)11-9-6-4-2/h13-16,21-22H,3-12,17-18H2,1-2H3.
What are the key properties of 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane?
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane has a molecular weight of 332.53 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-(4-pentylphenyl)-1,3-dioxane is sourced from PubChem (CID 23041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).