2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane

C23H46O5 — CID 152656998

IUPAC2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane
SMILESCCCCCCCCC(C(CCC)OCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C23H46O5/c1-6-11-12-13-14-15-17-21(22(16-7-2)25-19-20-18-24-20)23(26-8-3,27-9-4)28-10-5/h20-22H,6-19H2,1-5H3
InChIKeyZISPYUSOSLEXBT-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.70
Rot. Bonds20

About 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane

2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane (PubChem CID 152656998) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane.

Molecular Properties

Compound Name2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane
PubChem CID152656998
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane
SMILESCCCCCCCCC(C(CCC)OCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C23H46O5/c1-6-11-12-13-14-15-17-21(22(16-7-2)25-19-20-18-24-20)23(26-8-3,27-9-4)28-10-5/h20-22H,6-19H2,1-5H3
InChIKeyZISPYUSOSLEXBT-UHFFFAOYSA-N
XLogP5.70
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethyl-3-(triethoxymethyl)undecyl]oxirane
CID 152737336
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
CID 176729435
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
2-(1-bromoheptoxymethyl)oxirane
CID 88600331
trimethoxy-[3-(oxiran-2-ylmethoxy)undecan-4-yl]silane
CID 175003843
2-[5-(trimethoxymethyl)tridecan-2-yloxymethyl]oxirane
CID 151032004
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134

Frequently Asked Questions

What is the IUPAC name of 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane?
The IUPAC name of 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane (CID 152656998) is 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane.
What is the SMILES notation for 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane?
The canonical SMILES for 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane is CCCCCCCCC(C(CCC)OCC1CO1)C(OCC)(OCC)OCC.
What is the InChIKey of 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane?
The InChIKey is ZISPYUSOSLEXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-6-11-12-13-14-15-17-21(22(16-7-2)25-19-20-18-24-20)23(26-8-3,27-9-4)28-10-5/h20-22H,6-19H2,1-5H3.
What are the key properties of 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane?
2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane has a molecular weight of 402.62 g/mol, XLogP of 5.70, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane is sourced from PubChem (CID 152656998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).