3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol

C16H22O3 — CID 106448621

IUPAC3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)COCCOCc1ccc(C#CCO)cc1
InChIInChI=1S/C16H22O3/c1-14(2)12-18-10-11-19-13-16-7-5-15(6-8-16)4-3-9-17/h5-8,14,17H,9-13H2,1-2H3
InChIKeyFOTJSVSEWKNARX-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol

3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol (PubChem CID 106448621) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
PubChem CID106448621
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)COCCOCc1ccc(C#CCO)cc1
InChIInChI=1S/C16H22O3/c1-14(2)12-18-10-11-19-13-16-7-5-15(6-8-16)4-3-9-17/h5-8,14,17H,9-13H2,1-2H3
InChIKeyFOTJSVSEWKNARX-UHFFFAOYSA-N
XLogP2.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol (CID 106448621) is 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol is CC(C)COCCOCc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is FOTJSVSEWKNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(2)12-18-10-11-19-13-16-7-5-15(6-8-16)4-3-9-17/h5-8,14,17H,9-13H2,1-2H3.
What are the key properties of 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol?
3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 262.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106448621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).