ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate

C13H14O3 — CID 118648324

IUPACethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
SMILESCCOC(=O)C(O)C#Cc1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)12(14)9-8-11-6-4-10(2)5-7-11/h4-7,12,14H,3H2,1-2H3
InChIKeyKCNHDLATTHRPPC-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.27
Rot. Bonds2

About ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate

ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate (PubChem CID 118648324) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
PubChem CID118648324
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
SMILESCCOC(=O)C(O)C#Cc1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-3-16-13(15)12(14)9-8-11-6-4-10(2)5-7-11/h4-7,12,14H,3H2,1-2H3
InChIKeyKCNHDLATTHRPPC-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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 (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 2-[bis(4-methylphenyl)methylideneamino]-2-hydroxyacetate
CID 88793347
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
(2R)-4-(4-methylphenyl)-1-phenylmethoxybut-3-yn-2-ol
CID 14447497
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate?
The IUPAC name of ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate (CID 118648324) is ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate is CCOC(=O)C(O)C#Cc1ccc(C)cc1.
What is the InChIKey of ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate?
The InChIKey is KCNHDLATTHRPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-16-13(15)12(14)9-8-11-6-4-10(2)5-7-11/h4-7,12,14H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate?
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate has a molecular weight of 218.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate is sourced from PubChem (CID 118648324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).