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

C12H12O3 — CID 86096725

IUPACmethyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CC(O)c1ccccc1C
InChIInChI=1S/C12H12O3/c1-9-5-3-4-6-10(9)11(13)7-8-12(14)15-2/h3-6,11,13H,1-2H3
InChIKeyMPQYXHCSOZMZKC-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.20
Rot. Bonds1

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

methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate (PubChem CID 86096725) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
PubChem CID86096725
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CC(O)c1ccccc1C
InChIInChI=1S/C12H12O3/c1-9-5-3-4-6-10(9)11(13)7-8-12(14)15-2/h3-6,11,13H,1-2H3
InChIKeyMPQYXHCSOZMZKC-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.20
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

1-Phenylethanol
CID 7409
1-Phenyl-1-propanol
CID 7147
1-Phenylethanol, (S)-
CID 443135
1-Phenylethanol, (R)-
CID 637516
2-Methylbenzyl alcohol
CID 6994
1,2-Benzenedimethanol
CID 69153
alpha-Ethynylbenzenemethanol
CID 20155
1-Phenylbutan-1-ol
CID 179386
2-Methyl-1-phenyl-3-butyne-1,2-diol
CID 16252
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
(S)-(-)-1-Phenyl-1-propanol
CID 2734864
(R)-(+)-1-Phenyl-1-propanol
CID 640199

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate?
The IUPAC name of methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate (CID 86096725) is methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate.
What is the SMILES notation for methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate?
The canonical SMILES for methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate is COC(=O)C#CC(O)c1ccccc1C.
What is the InChIKey of methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate?
The InChIKey is MPQYXHCSOZMZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-5-3-4-6-10(9)11(13)7-8-12(14)15-2/h3-6,11,13H,1-2H3.
What are the key properties of methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate?
methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate has a molecular weight of 204.22 g/mol, XLogP of 1.20, 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-(2-methylphenyl)but-2-ynoate is sourced from PubChem (CID 86096725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).