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

C20H32O2 — CID 23041374

IUPAC4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCc1ccc(C2OCCC(CCCCC)O2)cc1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-17-11-13-18(14-12-17)20-21-16-15-19(22-20)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyROJFMPUUMHVNLM-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.80
Rot. Bonds9

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

4-pentyl-2-(4-pentylphenyl)-1,3-dioxane (PubChem CID 23041374) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
PubChem CID23041374
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCc1ccc(C2OCCC(CCCCC)O2)cc1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-17-11-13-18(14-12-17)20-21-16-15-19(22-20)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyROJFMPUUMHVNLM-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.80
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-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
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
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane?
The IUPAC name of 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane (CID 23041374) is 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane.
What is the SMILES notation for 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane?
The canonical SMILES for 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane is CCCCCc1ccc(C2OCCC(CCCCC)O2)cc1.
What is the InChIKey of 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane?
The InChIKey is ROJFMPUUMHVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-7-9-17-11-13-18(14-12-17)20-21-16-15-19(22-20)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3.
What are the key properties of 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane?
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane has a molecular weight of 304.47 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2-(4-pentylphenyl)-1,3-dioxane is sourced from PubChem (CID 23041374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).