[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate

C15H14O4 — CID 59806471

IUPAC[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
SMILESC#CCOc1cc(COC(C)=O)cc(OCC#C)c1
InChIInChI=1S/C15H14O4/c1-4-6-17-14-8-13(11-19-12(3)16)9-15(10-14)18-7-5-2/h1-2,8-10H,6-7,11H2,3H3
InChIKeyPBJVICCSIHTUIU-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.77
Rot. Bonds6

About [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate

[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate (PubChem CID 59806471) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate.

Molecular Properties

Compound Name[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
PubChem CID59806471
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
SMILESC#CCOc1cc(COC(C)=O)cc(OCC#C)c1
InChIInChI=1S/C15H14O4/c1-4-6-17-14-8-13(11-19-12(3)16)9-15(10-14)18-7-5-2/h1-2,8-10H,6-7,11H2,3H3
InChIKeyPBJVICCSIHTUIU-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate?
The IUPAC name of [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate (CID 59806471) is [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate.
What is the SMILES notation for [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate?
The canonical SMILES for [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate is C#CCOc1cc(COC(C)=O)cc(OCC#C)c1.
What is the InChIKey of [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate?
The InChIKey is PBJVICCSIHTUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-4-6-17-14-8-13(11-19-12(3)16)9-15(10-14)18-7-5-2/h1-2,8-10H,6-7,11H2,3H3.
What are the key properties of [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate?
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate has a molecular weight of 258.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(prop-2-ynoxy)phenyl]methyl acetate is sourced from PubChem (CID 59806471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).