ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate

C14H18O3 — CID 162411306

IUPACethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
SMILESC=C(C[C@@H](O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C14H18O3/c1-4-17-14(16)11(3)9-13(15)12-7-5-10(2)6-8-12/h5-8,13,15H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyXKRXTYMVABULQM-CYBMUJFWSA-N
MW234.29 g/mol
LogP2.54
Rot. Bonds5

About ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate

ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate (PubChem CID 162411306) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
PubChem CID162411306
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
SMILESC=C(C[C@@H](O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C14H18O3/c1-4-17-14(16)11(3)9-13(15)12-7-5-10(2)6-8-12/h5-8,13,15H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyXKRXTYMVABULQM-CYBMUJFWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
[2-hydroxy-2-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 70388302
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid
CID 177433661
ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
CID 23726231
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate?
The IUPAC name of ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate (CID 162411306) is ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate.
What is the SMILES notation for ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate?
The canonical SMILES for ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate is C=C(C[C@@H](O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate?
The InChIKey is XKRXTYMVABULQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(16)11(3)9-13(15)12-7-5-10(2)6-8-12/h5-8,13,15H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate?
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate 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 ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 162411306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).