2-pentadecyl-4-propan-2-yl-1,3-dioxolane

C21H42O2 — CID 575374

IUPAC2-pentadecyl-4-propan-2-yl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCC1OCC(C(C)C)O1
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-20(23-21)19(2)3/h19-21H,4-18H2,1-3H3
InChIKeyYYVOCDSHVIDWES-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.87
Rot. Bonds15

About 2-pentadecyl-4-propan-2-yl-1,3-dioxolane

2-pentadecyl-4-propan-2-yl-1,3-dioxolane (PubChem CID 575374) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-pentadecyl-4-propan-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name2-pentadecyl-4-propan-2-yl-1,3-dioxolane
PubChem CID575374
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-pentadecyl-4-propan-2-yl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCC1OCC(C(C)C)O1
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-20(23-21)19(2)3/h19-21H,4-18H2,1-3H3
InChIKeyYYVOCDSHVIDWES-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.87
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-propan-2-yl-2-propyl-1,3-dioxolane
CID 89076429
1-(2-undecyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 13379201
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
2-butyl-5-propan-2-yl-1,3-dioxane
CID 89076519
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178

Frequently Asked Questions

What is the IUPAC name of 2-pentadecyl-4-propan-2-yl-1,3-dioxolane?
The IUPAC name of 2-pentadecyl-4-propan-2-yl-1,3-dioxolane (CID 575374) is 2-pentadecyl-4-propan-2-yl-1,3-dioxolane.
What is the SMILES notation for 2-pentadecyl-4-propan-2-yl-1,3-dioxolane?
The canonical SMILES for 2-pentadecyl-4-propan-2-yl-1,3-dioxolane is CCCCCCCCCCCCCCCC1OCC(C(C)C)O1.
What is the InChIKey of 2-pentadecyl-4-propan-2-yl-1,3-dioxolane?
The InChIKey is YYVOCDSHVIDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-20(23-21)19(2)3/h19-21H,4-18H2,1-3H3.
What are the key properties of 2-pentadecyl-4-propan-2-yl-1,3-dioxolane?
2-pentadecyl-4-propan-2-yl-1,3-dioxolane has a molecular weight of 326.57 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyl-4-propan-2-yl-1,3-dioxolane is sourced from PubChem (CID 575374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).