2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol

C27H44O4 — CID 175152718

IUPAC2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCCCC=Cc1cccc(O)c1
InChIInChI=1S/C21H34O.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/h14-19,22H,2-13H2,1H3;5-6H,1-4H2
InChIKeyVUPPODOWEVNJMS-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.91
Rot. Bonds17

About 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol

2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol (PubChem CID 175152718) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol
PubChem CID175152718
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol
SMILESC(OCC1CO1)C1CO1.CCCCCCCCCCCCCC=Cc1cccc(O)c1
InChIInChI=1S/C21H34O.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/h14-19,22H,2-13H2,1H3;5-6H,1-4H2
InChIKeyVUPPODOWEVNJMS-UHFFFAOYSA-N
XLogP6.91
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol?
The IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol (CID 175152718) is 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol.
What is the SMILES notation for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol?
The canonical SMILES for 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol is C(OCC1CO1)C1CO1.CCCCCCCCCCCCCC=Cc1cccc(O)c1.
What is the InChIKey of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol?
The InChIKey is VUPPODOWEVNJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O.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/h14-19,22H,2-13H2,1H3;5-6H,1-4H2.
What are the key properties of 2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol?
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadec-1-enylphenol has a molecular weight of 432.65 g/mol, XLogP of 6.91, 17 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-pentadec-1-enylphenol is sourced from PubChem (CID 175152718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).