ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate

C15H18O3 — CID 15937351

IUPACethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C15H18O3/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)15(2,3)4/h6,8,10,16H,5H2,1-4H3
InChIKeyWHMKHNPHMUKIAF-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.60
Rot. Bonds1

About ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate

ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate (PubChem CID 15937351) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
PubChem CID15937351
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C15H18O3/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)15(2,3)4/h6,8,10,16H,5H2,1-4H3
InChIKeyWHMKHNPHMUKIAF-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.60
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-hydroxy-2-methylphenyl)prop-2-ynoate
CID 165451931
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
CID 66876838
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 2-[2-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]acetate
CID 175409961
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928
ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
CID 67099495
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate (CID 15937351) is ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate?
The InChIKey is WHMKHNPHMUKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-18-14(17)9-7-11-6-8-12(10-13(11)16)15(2,3)4/h6,8,10,16H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate?
ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate has a molecular weight of 246.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate is sourced from PubChem (CID 15937351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).