3-[1-(4-methylphenyl)ethyl]phenolate

C15H14O — CID 101157087

IUPAC3-[1-(4-methylphenyl)ethyl]phenolate
SMILESCc1ccc([C+](C)c2cccc([O-])c2)cc1
InChIInChI=1S/C15H14O/c1-11-6-8-13(9-7-11)12(2)14-4-3-5-15(16)10-14/h3-10H,1-2H3
InChIKeySYWDZEXDWHMMQM-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.06
Rot. Bonds2

About 3-[1-(4-methylphenyl)ethyl]phenolate

3-[1-(4-methylphenyl)ethyl]phenolate (PubChem CID 101157087) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)ethyl]phenolate.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)ethyl]phenolate
PubChem CID101157087
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name3-[1-(4-methylphenyl)ethyl]phenolate
SMILESCc1ccc([C+](C)c2cccc([O-])c2)cc1
InChIInChI=1S/C15H14O/c1-11-6-8-13(9-7-11)12(2)14-4-3-5-15(16)10-14/h3-10H,1-2H3
InChIKeySYWDZEXDWHMMQM-UHFFFAOYSA-N
XLogP3.06
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)ethyl]phenolate?
The IUPAC name of 3-[1-(4-methylphenyl)ethyl]phenolate (CID 101157087) is 3-[1-(4-methylphenyl)ethyl]phenolate.
What is the SMILES notation for 3-[1-(4-methylphenyl)ethyl]phenolate?
The canonical SMILES for 3-[1-(4-methylphenyl)ethyl]phenolate is Cc1ccc([C+](C)c2cccc([O-])c2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)ethyl]phenolate?
The InChIKey is SYWDZEXDWHMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O/c1-11-6-8-13(9-7-11)12(2)14-4-3-5-15(16)10-14/h3-10H,1-2H3.
What are the key properties of 3-[1-(4-methylphenyl)ethyl]phenolate?
3-[1-(4-methylphenyl)ethyl]phenolate has a molecular weight of 210.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)ethyl]phenolate is sourced from PubChem (CID 101157087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).