2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane

C21H40O4 — CID 176729435

IUPAC2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
SMILESCCCCCCCCCCCCCCC(OCC1CO1)OCC1CO1
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24-17-19-15-22-19)25-18-20-16-23-20/h19-21H,2-18H2,1H3
InChIKeyQOVONDYIYFGZST-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.23
Rot. Bonds19

About 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane

2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane (PubChem CID 176729435) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
PubChem CID176729435
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
SMILESCCCCCCCCCCCCCCC(OCC1CO1)OCC1CO1
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24-17-19-15-22-19)25-18-20-16-23-20/h19-21H,2-18H2,1H3
InChIKeyQOVONDYIYFGZST-UHFFFAOYSA-N
XLogP5.23
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.23
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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Related Compounds

2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-(1-bromoheptoxymethyl)oxirane
CID 88600331
trimethoxy-[3-(oxiran-2-ylmethoxy)undecan-4-yl]silane
CID 175003843
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
2-[7-(oxiran-2-ylmethoxy)octan-2-yloxymethyl]oxirane
CID 101275367
2-[5-(triethoxymethyl)tridecan-4-yloxymethyl]oxirane
CID 152656998
2-[5-(trimethoxymethyl)tridecan-2-yloxymethyl]oxirane
CID 151032004
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
2-(4,4-diethoxybutoxymethyl)oxirane
CID 87292849

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane?
The IUPAC name of 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane (CID 176729435) is 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane.
What is the SMILES notation for 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane?
The canonical SMILES for 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane is CCCCCCCCCCCCCCC(OCC1CO1)OCC1CO1.
What is the InChIKey of 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane?
The InChIKey is QOVONDYIYFGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24-17-19-15-22-19)25-18-20-16-23-20/h19-21H,2-18H2,1H3.
What are the key properties of 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane?
2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane has a molecular weight of 356.55 g/mol, XLogP of 5.23, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane is sourced from PubChem (CID 176729435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).