methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate

C12H12O4 — CID 25259228

IUPACmethyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
SMILESCOC(=O)C#C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-6,11,13H,1-2H3/t11-/m0/s1
InChIKeyVYDPPGUWZHZXBY-NSHDSACASA-N
MW220.22 g/mol
LogP0.90
Rot. Bonds2

About methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate

methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate (PubChem CID 25259228) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate.

Molecular Properties

Compound Namemethyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
PubChem CID25259228
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
SMILESCOC(=O)C#C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-6,11,13H,1-2H3/t11-/m0/s1
InChIKeyVYDPPGUWZHZXBY-NSHDSACASA-N
XLogP0.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 11149002
methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate
CID 132552263
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-methylacetamide
CID 92859938
1-(4-methoxyphenyl)-3-phenylselanylprop-2-yn-1-ol
CID 135066384
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
(2S,3R)-3-(4-methoxyphenyl)butan-2-ol
CID 13481815
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67173555

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The IUPAC name of methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate (CID 25259228) is methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate.
What is the SMILES notation for methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The canonical SMILES for methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate is COC(=O)C#C[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The InChIKey is VYDPPGUWZHZXBY-NSHDSACASA-N. The full InChI is InChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-6,11,13H,1-2H3/t11-/m0/s1.
What are the key properties of methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate has a molecular weight of 220.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate is sourced from PubChem (CID 25259228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).