2-docosan-3-yl-1,3-dioxolane

C25H50O2 — CID 90033592

IUPAC2-docosan-3-yl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCCC(CC)C1OCCO1
InChIInChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4-2)25-26-22-23-27-25/h24-25H,3-23H2,1-2H3
InChIKeyGJBOCKNKPAANNN-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.43
Rot. Bonds20

About 2-docosan-3-yl-1,3-dioxolane

2-docosan-3-yl-1,3-dioxolane (PubChem CID 90033592) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 2-docosan-3-yl-1,3-dioxolane.

Molecular Properties

Compound Name2-docosan-3-yl-1,3-dioxolane
PubChem CID90033592
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name2-docosan-3-yl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCCC(CC)C1OCCO1
InChIInChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4-2)25-26-22-23-27-25/h24-25H,3-23H2,1-2H3
InChIKeyGJBOCKNKPAANNN-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.43
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 2-docosan-3-yl-1,3-dioxolane?
The IUPAC name of 2-docosan-3-yl-1,3-dioxolane (CID 90033592) is 2-docosan-3-yl-1,3-dioxolane.
What is the SMILES notation for 2-docosan-3-yl-1,3-dioxolane?
The canonical SMILES for 2-docosan-3-yl-1,3-dioxolane is CCCCCCCCCCCCCCCCCCCC(CC)C1OCCO1.
What is the InChIKey of 2-docosan-3-yl-1,3-dioxolane?
The InChIKey is GJBOCKNKPAANNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4-2)25-26-22-23-27-25/h24-25H,3-23H2,1-2H3.
What are the key properties of 2-docosan-3-yl-1,3-dioxolane?
2-docosan-3-yl-1,3-dioxolane has a molecular weight of 382.67 g/mol, XLogP of 8.43, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosan-3-yl-1,3-dioxolane is sourced from PubChem (CID 90033592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).