[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate

C13H14O4 — CID 154708366

IUPAC[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate
SMILESCOc1cccc([C@H](O)C#CCOC(C)=O)c1
InChIInChI=1S/C13H14O4/c1-10(14)17-8-4-7-13(15)11-5-3-6-12(9-11)16-2/h3,5-6,9,13,15H,8H2,1-2H3/t13-/m1/s1
InChIKeySFYGWSSAPUPRRR-CYBMUJFWSA-N
MW234.25 g/mol
LogP1.30
Rot. Bonds3

About [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate

[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate (PubChem CID 154708366) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate
PubChem CID154708366
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate
SMILESCOc1cccc([C@H](O)C#CCOC(C)=O)c1
InChIInChI=1S/C13H14O4/c1-10(14)17-8-4-7-13(15)11-5-3-6-12(9-11)16-2/h3,5-6,9,13,15H,8H2,1-2H3/t13-/m1/s1
InChIKeySFYGWSSAPUPRRR-CYBMUJFWSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.30
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

1-(3-methoxyphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 15531429
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
(2S)-2-hydroxy-2-(3-methoxyphenyl)acetohydrazide
CID 124673307
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl] 2,2-dimethylpropanoate
CID 135065936
N-(2-hydroxypropoxy)-2-(3-methoxyphenyl)propanamide
CID 138015024
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
methyl (2R)-2-amino-2-(3-methoxyphenyl)acetate;hydrochloride
CID 171219744

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate?
The IUPAC name of [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate (CID 154708366) is [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate.
What is the SMILES notation for [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate?
The canonical SMILES for [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate is COc1cccc([C@H](O)C#CCOC(C)=O)c1.
What is the InChIKey of [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate?
The InChIKey is SFYGWSSAPUPRRR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14O4/c1-10(14)17-8-4-7-13(15)11-5-3-6-12(9-11)16-2/h3,5-6,9,13,15H,8H2,1-2H3/t13-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate?
[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate has a molecular weight of 234.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate is sourced from PubChem (CID 154708366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).