[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate

C14H18O3 — CID 45142114

IUPAC[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/C(O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-3-14(16)17-10-4-5-13(15)12-8-6-11(2)7-9-12/h4-9,13,15H,3,10H2,1-2H3/b5-4+
InChIKeyXHKCNYSWDGXCEE-SNAWJCMRSA-N
MW234.29 g/mol
LogP2.54
Rot. Bonds5

About [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate

[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate (PubChem CID 45142114) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate.

Molecular Properties

Compound Name[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate
PubChem CID45142114
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/C(O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-3-14(16)17-10-4-5-13(15)12-8-6-11(2)7-9-12/h4-9,13,15H,3,10H2,1-2H3/b5-4+
InChIKeyXHKCNYSWDGXCEE-SNAWJCMRSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methylphenyl)but-2-ene-1,4-diol
CID 70488994
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
CID 15325386
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
(E)-1-(4-methylphenyl)but-2-en-1-ol
CID 10866652
4-methylphenol;propyl propanoate
CID 174290139
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
[(E)-4-hydroxyundec-2-enyl] propanoate
CID 45142117
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate
CID 134900502
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate?
The IUPAC name of [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate (CID 45142114) is [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate.
What is the SMILES notation for [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate?
The canonical SMILES for [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate is CCC(=O)OC/C=C/C(O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate?
The InChIKey is XHKCNYSWDGXCEE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-14(16)17-10-4-5-13(15)12-8-6-11(2)7-9-12/h4-9,13,15H,3,10H2,1-2H3/b5-4+.
What are the key properties of [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate?
[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate has a molecular weight of 234.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate is sourced from PubChem (CID 45142114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).