4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane

C21H42O2 — CID 575411

IUPAC4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCC1OC(C)C(C)(C)O1
InChIInChI=1S/C21H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22-19(2)21(3,4)23-20/h19-20H,5-18H2,1-4H3
InChIKeyFBQXFNAUEZWOIJ-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.01
Rot. Bonds14

About 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane

4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane (PubChem CID 575411) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane.

Molecular Properties

Compound Name4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane
PubChem CID575411
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCC1OC(C)C(C)(C)O1
InChIInChI=1S/C21H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22-19(2)21(3,4)23-20/h19-20H,5-18H2,1-4H3
InChIKeyFBQXFNAUEZWOIJ-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane?
The IUPAC name of 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane (CID 575411) is 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane.
What is the SMILES notation for 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane?
The canonical SMILES for 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane is CCCCCCCCCCCCCCCC1OC(C)C(C)(C)O1.
What is the InChIKey of 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane?
The InChIKey is FBQXFNAUEZWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22-19(2)21(3,4)23-20/h19-20H,5-18H2,1-4H3.
What are the key properties of 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane?
4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane has a molecular weight of 326.57 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2-pentadecyl-1,3-dioxolane is sourced from PubChem (CID 575411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).