methyl 4-(3-hydroxybut-1-ynyl)benzoate

C12H12O3 — CID 23006394

IUPACmethyl 4-(3-hydroxybut-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CC(C)O)cc1
InChIInChI=1S/C12H12O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h5-9,13H,1-2H3
InChIKeyHRVHGXSEGUGUIW-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.21
Rot. Bonds1

About methyl 4-(3-hydroxybut-1-ynyl)benzoate

methyl 4-(3-hydroxybut-1-ynyl)benzoate (PubChem CID 23006394) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-(3-hydroxybut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxybut-1-ynyl)benzoate
PubChem CID23006394
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-(3-hydroxybut-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CC(C)O)cc1
InChIInChI=1S/C12H12O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h5-9,13H,1-2H3
InChIKeyHRVHGXSEGUGUIW-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
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

methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate
CID 171072420
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynylbenzoate
CID 640163
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
(2R)-4-(4-fluorophenyl)but-3-yn-2-ol
CID 45090838
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxybut-1-ynyl)benzoate?
The IUPAC name of methyl 4-(3-hydroxybut-1-ynyl)benzoate (CID 23006394) is methyl 4-(3-hydroxybut-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-(3-hydroxybut-1-ynyl)benzoate?
The canonical SMILES for methyl 4-(3-hydroxybut-1-ynyl)benzoate is COC(=O)c1ccc(C#CC(C)O)cc1.
What is the InChIKey of methyl 4-(3-hydroxybut-1-ynyl)benzoate?
The InChIKey is HRVHGXSEGUGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h5-9,13H,1-2H3.
What are the key properties of methyl 4-(3-hydroxybut-1-ynyl)benzoate?
methyl 4-(3-hydroxybut-1-ynyl)benzoate has a molecular weight of 204.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxybut-1-ynyl)benzoate is sourced from PubChem (CID 23006394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).