2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane

C22H44O4 — CID 152737336

IUPAC2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane
SMILESCCCCCCCCC(C(CC)CC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H44O4/c1-6-11-12-13-14-15-16-21(19(7-2)17-20-18-23-20)22(24-8-3,25-9-4)26-10-5/h19-21H,6-18H2,1-5H3
InChIKeyZYWNJYZOCWAUTM-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.93
Rot. Bonds18

About 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane

2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane (PubChem CID 152737336) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane.

Molecular Properties

Compound Name2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane
PubChem CID152737336
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane
SMILESCCCCCCCCC(C(CC)CC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H44O4/c1-6-11-12-13-14-15-16-21(19(7-2)17-20-18-23-20)22(24-8-3,25-9-4)26-10-5/h19-21H,6-18H2,1-5H3
InChIKeyZYWNJYZOCWAUTM-UHFFFAOYSA-N
XLogP5.93
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-ethyl-3-(triethoxymethyl)undecyl]oxirane?
The IUPAC name of 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane (CID 152737336) is 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane.
What is the SMILES notation for 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane?
The canonical SMILES for 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane is CCCCCCCCC(C(CC)CC1CO1)C(OCC)(OCC)OCC.
What is the InChIKey of 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane?
The InChIKey is ZYWNJYZOCWAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-6-11-12-13-14-15-16-21(19(7-2)17-20-18-23-20)22(24-8-3,25-9-4)26-10-5/h19-21H,6-18H2,1-5H3.
What are the key properties of 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane?
2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane has a molecular weight of 372.59 g/mol, XLogP of 5.93, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane is sourced from PubChem (CID 152737336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).