2-(2-hexadecoxypropan-2-yl)oxirane

C21H42O2 — CID 21242384

IUPAC2-(2-hexadecoxypropan-2-yl)oxirane
SMILESCCCCCCCCCCCCCCCCOC(C)(C)C1CO1
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(2,3)20-19-22-20/h20H,4-19H2,1-3H3
InChIKeyZTHBUMOSTMLULS-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.66
Rot. Bonds17

About 2-(2-hexadecoxypropan-2-yl)oxirane

2-(2-hexadecoxypropan-2-yl)oxirane (PubChem CID 21242384) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-(2-hexadecoxypropan-2-yl)oxirane.

Molecular Properties

Compound Name2-(2-hexadecoxypropan-2-yl)oxirane
PubChem CID21242384
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-(2-hexadecoxypropan-2-yl)oxirane
SMILESCCCCCCCCCCCCCCCCOC(C)(C)C1CO1
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(2,3)20-19-22-20/h20H,4-19H2,1-3H3
InChIKeyZTHBUMOSTMLULS-UHFFFAOYSA-N
XLogP6.66
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecoxypropan-2-yl)oxirane?
The IUPAC name of 2-(2-hexadecoxypropan-2-yl)oxirane (CID 21242384) is 2-(2-hexadecoxypropan-2-yl)oxirane.
What is the SMILES notation for 2-(2-hexadecoxypropan-2-yl)oxirane?
The canonical SMILES for 2-(2-hexadecoxypropan-2-yl)oxirane is CCCCCCCCCCCCCCCCOC(C)(C)C1CO1.
What is the InChIKey of 2-(2-hexadecoxypropan-2-yl)oxirane?
The InChIKey is ZTHBUMOSTMLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(2,3)20-19-22-20/h20H,4-19H2,1-3H3.
What are the key properties of 2-(2-hexadecoxypropan-2-yl)oxirane?
2-(2-hexadecoxypropan-2-yl)oxirane has a molecular weight of 326.57 g/mol, XLogP of 6.66, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecoxypropan-2-yl)oxirane is sourced from PubChem (CID 21242384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).