tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate

C15H18O4 — CID 102577827

IUPACtert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccccc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C15H18O4/c1-15(2,3)19-14(16)10-9-12-7-5-6-8-13(12)18-11-17-4/h5-8H,11H2,1-4H3
InChIKeyIILKAGZLSBDYPA-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate

tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate (PubChem CID 102577827) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
PubChem CID102577827
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccccc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C15H18O4/c1-15(2,3)19-14(16)10-9-12-7-5-6-8-13(12)18-11-17-4/h5-8H,11H2,1-4H3
InChIKeyIILKAGZLSBDYPA-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate?
The IUPAC name of tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate (CID 102577827) is tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate?
The canonical SMILES for tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate is COCOc1ccccc1C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate?
The InChIKey is IILKAGZLSBDYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,3)19-14(16)10-9-12-7-5-6-8-13(12)18-11-17-4/h5-8H,11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate?
tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate has a molecular weight of 262.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate is sourced from PubChem (CID 102577827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).