3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate

C19H28O6 — CID 170181346

IUPAC3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
SMILESCOc1cc(CCCOC(=O)C(C)(C)C)cc(OC)c1OCC1CO1
InChIInChI=1S/C19H28O6/c1-19(2,3)18(20)23-8-6-7-13-9-15(21-4)17(16(10-13)22-5)25-12-14-11-24-14/h9-10,14H,6-8,11-12H2,1-5H3
InChIKeyPPIBXIJNOICEFI-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.00
Rot. Bonds9

About 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate

3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate (PubChem CID 170181346) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
PubChem CID170181346
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
SMILESCOc1cc(CCCOC(=O)C(C)(C)C)cc(OC)c1OCC1CO1
InChIInChI=1S/C19H28O6/c1-19(2,3)18(20)23-8-6-7-13-9-15(21-4)17(16(10-13)22-5)25-12-14-11-24-14/h9-10,14H,6-8,11-12H2,1-5H3
InChIKeyPPIBXIJNOICEFI-UHFFFAOYSA-N
XLogP3.00
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate (CID 170181346) is 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate is COc1cc(CCCOC(=O)C(C)(C)C)cc(OC)c1OCC1CO1.
What is the InChIKey of 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate?
The InChIKey is PPIBXIJNOICEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-19(2,3)18(20)23-8-6-7-13-9-15(21-4)17(16(10-13)22-5)25-12-14-11-24-14/h9-10,14H,6-8,11-12H2,1-5H3.
What are the key properties of 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate?
3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170181346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).