2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol

C27H46O4 — CID 88787409

IUPAC2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C21H36O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h15,17-19,22H,2-14,16H2,1H3;5-6H,1-4H2
InChIKeyMWQAAZMFIRNKGQ-UHFFFAOYSA-N
MW434.66 g/mol
LogP6.83
Rot. Bonds18

About 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol

2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol (PubChem CID 88787409) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
PubChem CID88787409
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C21H36O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h15,17-19,22H,2-14,16H2,1H3;5-6H,1-4H2
InChIKeyMWQAAZMFIRNKGQ-UHFFFAOYSA-N
XLogP6.83
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol
CID 175152718
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol
CID 175327312
ethane-1,2-diol;2-nonylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88792258
2-methyl-5-nonylphenol;3-nonylphenol
CID 19003711
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol?
The IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol (CID 88787409) is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol.
What is the SMILES notation for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol?
The canonical SMILES for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol is C(OCC1CO1)C1CO1.CCCCCCCCCCCCCCCc1cccc(O)c1.
What is the InChIKey of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol?
The InChIKey is MWQAAZMFIRNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1(5-3-8-5)7-2-6-4-9-6/h15,17-19,22H,2-14,16H2,1H3;5-6H,1-4H2.
What are the key properties of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol?
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol has a molecular weight of 434.66 g/mol, XLogP of 6.83, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol is sourced from PubChem (CID 88787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).