2-[5-(triethoxymethyl)tridecyl]oxirane

C22H44O4 — CID 152723885

IUPAC2-[5-(triethoxymethyl)tridecyl]oxirane
SMILESCCCCCCCCC(CCCCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H44O4/c1-5-9-10-11-12-13-16-20(17-14-15-18-21-19-23-21)22(24-6-2,25-7-3)26-8-4/h20-21H,5-19H2,1-4H3
InChIKeyZWEQSUHSSVIBSM-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.08
Rot. Bonds19

About 2-[5-(triethoxymethyl)tridecyl]oxirane

2-[5-(triethoxymethyl)tridecyl]oxirane (PubChem CID 152723885) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[5-(triethoxymethyl)tridecyl]oxirane.

Molecular Properties

Compound Name2-[5-(triethoxymethyl)tridecyl]oxirane
PubChem CID152723885
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-[5-(triethoxymethyl)tridecyl]oxirane
SMILESCCCCCCCCC(CCCCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H44O4/c1-5-9-10-11-12-13-16-20(17-14-15-18-21-19-23-21)22(24-6-2,25-7-3)26-8-4/h20-21H,5-19H2,1-4H3
InChIKeyZWEQSUHSSVIBSM-UHFFFAOYSA-N
XLogP6.08
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.08
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-[5-(triethoxymethyl)tridecyl]oxirane?
The IUPAC name of 2-[5-(triethoxymethyl)tridecyl]oxirane (CID 152723885) is 2-[5-(triethoxymethyl)tridecyl]oxirane.
What is the SMILES notation for 2-[5-(triethoxymethyl)tridecyl]oxirane?
The canonical SMILES for 2-[5-(triethoxymethyl)tridecyl]oxirane is CCCCCCCCC(CCCCC1CO1)C(OCC)(OCC)OCC.
What is the InChIKey of 2-[5-(triethoxymethyl)tridecyl]oxirane?
The InChIKey is ZWEQSUHSSVIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-5-9-10-11-12-13-16-20(17-14-15-18-21-19-23-21)22(24-6-2,25-7-3)26-8-4/h20-21H,5-19H2,1-4H3.
What are the key properties of 2-[5-(triethoxymethyl)tridecyl]oxirane?
2-[5-(triethoxymethyl)tridecyl]oxirane has a molecular weight of 372.59 g/mol, XLogP of 6.08, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(triethoxymethyl)tridecyl]oxirane is sourced from PubChem (CID 152723885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).