methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate

C13H14O3 — CID 139257501

IUPACmethyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
SMILESCOC(=O)C#CC(C)(O)c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(2,15)9-8-12(14)16-3/h4-7,15H,1-3H3
InChIKeyLYLPRGQGPKBDMD-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.38
Rot. Bonds1

About methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate

methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate (PubChem CID 139257501) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
PubChem CID139257501
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
SMILESCOC(=O)C#CC(C)(O)c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(2,15)9-8-12(14)16-3/h4-7,15H,1-3H3
InChIKeyLYLPRGQGPKBDMD-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
(2R)-2-(4-methylphenyl)but-3-yn-2-ol
CID 51720513
methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate
CID 155746444
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
3-hydroxy-3-(4-methylphenyl)butan-2-one
CID 121217070
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
2,2-bis(4-methylphenyl)propanediamide
CID 174721937
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate?
The IUPAC name of methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate (CID 139257501) is methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate.
What is the SMILES notation for methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate?
The canonical SMILES for methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate is COC(=O)C#CC(C)(O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate?
The InChIKey is LYLPRGQGPKBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(2,15)9-8-12(14)16-3/h4-7,15H,1-3H3.
What are the key properties of methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate?
methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate has a molecular weight of 218.25 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate is sourced from PubChem (CID 139257501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).