2-(16-methylheptadecoxymethyl)oxirane

C21H42O2 — CID 22622804

IUPAC2-(16-methylheptadecoxymethyl)oxirane
SMILESCC(C)CCCCCCCCCCCCCCCOCC1CO1
InChIInChI=1S/C21H42O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-18-21-19-23-21/h20-21H,3-19H2,1-2H3
InChIKeyBFMNHBIWNXFWJI-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.52
Rot. Bonds18

About 2-(16-methylheptadecoxymethyl)oxirane

2-(16-methylheptadecoxymethyl)oxirane (PubChem CID 22622804) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-(16-methylheptadecoxymethyl)oxirane.

Molecular Properties

Compound Name2-(16-methylheptadecoxymethyl)oxirane
PubChem CID22622804
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-(16-methylheptadecoxymethyl)oxirane
SMILESCC(C)CCCCCCCCCCCCCCCOCC1CO1
InChIInChI=1S/C21H42O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-18-21-19-23-21/h20-21H,3-19H2,1-2H3
InChIKeyBFMNHBIWNXFWJI-UHFFFAOYSA-N
XLogP6.52
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.52
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-(16-methylheptadecoxymethyl)oxirane?
The IUPAC name of 2-(16-methylheptadecoxymethyl)oxirane (CID 22622804) is 2-(16-methylheptadecoxymethyl)oxirane.
What is the SMILES notation for 2-(16-methylheptadecoxymethyl)oxirane?
The canonical SMILES for 2-(16-methylheptadecoxymethyl)oxirane is CC(C)CCCCCCCCCCCCCCCOCC1CO1.
What is the InChIKey of 2-(16-methylheptadecoxymethyl)oxirane?
The InChIKey is BFMNHBIWNXFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-18-21-19-23-21/h20-21H,3-19H2,1-2H3.
What are the key properties of 2-(16-methylheptadecoxymethyl)oxirane?
2-(16-methylheptadecoxymethyl)oxirane has a molecular weight of 326.57 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methylheptadecoxymethyl)oxirane is sourced from PubChem (CID 22622804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).