2,2,4-tripentyl-1,3-dioxane

C19H38O2 — CID 70185089

IUPAC2,2,4-tripentyl-1,3-dioxane
SMILESCCCCCC1CCOC(CCCCC)(CCCCC)O1
InChIInChI=1S/C19H38O2/c1-4-7-10-13-18-14-17-20-19(21-18,15-11-8-5-2)16-12-9-6-3/h18H,4-17H2,1-3H3
InChIKeyOYODWBPPIXRGBW-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.23
Rot. Bonds12

About 2,2,4-tripentyl-1,3-dioxane

2,2,4-tripentyl-1,3-dioxane (PubChem CID 70185089) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2,2,4-tripentyl-1,3-dioxane.

Molecular Properties

Compound Name2,2,4-tripentyl-1,3-dioxane
PubChem CID70185089
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2,2,4-tripentyl-1,3-dioxane
SMILESCCCCCC1CCOC(CCCCC)(CCCCC)O1
InChIInChI=1S/C19H38O2/c1-4-7-10-13-18-14-17-20-19(21-18,15-11-8-5-2)16-12-9-6-3/h18H,4-17H2,1-3H3
InChIKeyOYODWBPPIXRGBW-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.23
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

N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
CID 169169928
4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
2-heptyl-2-propyl-1,3-dioxane
CID 89440265
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
2-octadecyloxetane
CID 168986267
(2-ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906

Frequently Asked Questions

What is the IUPAC name of 2,2,4-tripentyl-1,3-dioxane?
The IUPAC name of 2,2,4-tripentyl-1,3-dioxane (CID 70185089) is 2,2,4-tripentyl-1,3-dioxane.
What is the SMILES notation for 2,2,4-tripentyl-1,3-dioxane?
The canonical SMILES for 2,2,4-tripentyl-1,3-dioxane is CCCCCC1CCOC(CCCCC)(CCCCC)O1.
What is the InChIKey of 2,2,4-tripentyl-1,3-dioxane?
The InChIKey is OYODWBPPIXRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-7-10-13-18-14-17-20-19(21-18,15-11-8-5-2)16-12-9-6-3/h18H,4-17H2,1-3H3.
What are the key properties of 2,2,4-tripentyl-1,3-dioxane?
2,2,4-tripentyl-1,3-dioxane has a molecular weight of 298.51 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-tripentyl-1,3-dioxane is sourced from PubChem (CID 70185089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).