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

C16H22O3 — CID 106455436

IUPAC3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCOCC(C)C
InChIInChI=1S/C16H22O3/c1-13(2)12-18-9-10-19-16-7-6-15(5-4-8-17)11-14(16)3/h6-7,11,13,17H,8-10,12H2,1-3H3
InChIKeyPPGGCBWZFZOHMB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.39
Rot. Bonds6

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

3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 106455436) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID106455436
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCOCC(C)C
InChIInChI=1S/C16H22O3/c1-13(2)12-18-9-10-19-16-7-6-15(5-4-8-17)11-14(16)3/h6-7,11,13,17H,8-10,12H2,1-3H3
InChIKeyPPGGCBWZFZOHMB-UHFFFAOYSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.39
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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Related Compounds

3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
3-[4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 106448621
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454189
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 63214723
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol (CID 106455436) is 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCCOCC(C)C.
What is the InChIKey of 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is PPGGCBWZFZOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-13(2)12-18-9-10-19-16-7-6-15(5-4-8-17)11-14(16)3/h6-7,11,13,17H,8-10,12H2,1-3H3.
What are the key properties of 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 262.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106455436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).