methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate

C14H16O4 — CID 59323961

IUPACmethyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
SMILESCOC(=O)c1ccc(OCC#CC(C)(C)O)cc1
InChIInChI=1S/C14H16O4/c1-14(2,16)9-4-10-18-12-7-5-11(6-8-12)13(15)17-3/h5-8,16H,10H2,1-3H3
InChIKeyVPHJOWXVVXNQEH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.63
Rot. Bonds3

About methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate

methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate (PubChem CID 59323961) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
PubChem CID59323961
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
SMILESCOC(=O)c1ccc(OCC#CC(C)(C)O)cc1
InChIInChI=1S/C14H16O4/c1-14(2,16)9-4-10-18-12-7-5-11(6-8-12)13(15)17-3/h5-8,16H,10H2,1-3H3
InChIKeyVPHJOWXVVXNQEH-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
CID 114189747
methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
CID 143474787
methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
CID 175855563
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate?
The IUPAC name of methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate (CID 59323961) is methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate.
What is the SMILES notation for methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate?
The canonical SMILES for methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate is COC(=O)c1ccc(OCC#CC(C)(C)O)cc1.
What is the InChIKey of methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate?
The InChIKey is VPHJOWXVVXNQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,16)9-4-10-18-12-7-5-11(6-8-12)13(15)17-3/h5-8,16H,10H2,1-3H3.
What are the key properties of methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate?
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate is sourced from PubChem (CID 59323961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).