ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate

C13H14O3 — CID 122647633

IUPACethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C(C)O)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-5,7-8,10,14H,3H2,1-2H3
InChIKeySUDYGUKRSSRFNA-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.65
Rot. Bonds2

About ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate

ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate (PubChem CID 122647633) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
PubChem CID122647633
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C(C)O)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-5,7-8,10,14H,3H2,1-2H3
InChIKeySUDYGUKRSSRFNA-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
CID 70525128
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
CID 59371812
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237
ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 11149002
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate (CID 122647633) is ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(C(C)O)cc1.
What is the InChIKey of ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate?
The InChIKey is SUDYGUKRSSRFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)10(2)14/h4-5,7-8,10,14H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate?
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate has a molecular weight of 218.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 122647633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).