prop-2-ynyl 3-(4-hydroxyphenyl)propanoate

C12H12O3 — CID 137320597

IUPACprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
SMILESC#CCOC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C12H12O3/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h1,3-4,6-7,13H,5,8-9H2
InChIKeyHLTNPLYTGOHWPM-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.50
Rot. Bonds4

About prop-2-ynyl 3-(4-hydroxyphenyl)propanoate

prop-2-ynyl 3-(4-hydroxyphenyl)propanoate (PubChem CID 137320597) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is prop-2-ynyl 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
PubChem CID137320597
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
SMILESC#CCOC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C12H12O3/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h1,3-4,6-7,13H,5,8-9H2
InChIKeyHLTNPLYTGOHWPM-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.50
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

1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 57096058
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
2-(4-hydroxyphenyl)ethyl 3-(4-methoxyphenyl)propanoate
CID 155323267
trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200460
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
CID 14748412
1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
CID 163573684
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
CID 139668760
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
prop-2-ynyl 2-(4-tert-butylphenyl)acetate
CID 71327616

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of prop-2-ynyl 3-(4-hydroxyphenyl)propanoate (CID 137320597) is prop-2-ynyl 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for prop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for prop-2-ynyl 3-(4-hydroxyphenyl)propanoate is C#CCOC(=O)CCc1ccc(O)cc1.
What is the InChIKey of prop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
The InChIKey is HLTNPLYTGOHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h1,3-4,6-7,13H,5,8-9H2.
What are the key properties of prop-2-ynyl 3-(4-hydroxyphenyl)propanoate?
prop-2-ynyl 3-(4-hydroxyphenyl)propanoate has a molecular weight of 204.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 137320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).