ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate

C13H16O3 — CID 101053661

IUPACethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
SMILESC=C(C[C@@H](O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H16O3/c1-3-16-13(15)10(2)9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9H2,1H3/t12-/m1/s1
InChIKeyNTYMQXXXNLADLP-GFCCVEGCSA-N
MW220.27 g/mol
LogP2.23
Rot. Bonds5

About ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate

ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate (PubChem CID 101053661) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
PubChem CID101053661
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
SMILESC=C(C[C@@H](O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H16O3/c1-3-16-13(15)10(2)9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9H2,1H3/t12-/m1/s1
InChIKeyNTYMQXXXNLADLP-GFCCVEGCSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.23
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 (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
CID 11033134
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl (Z)-3-ethoxy-5-hydroxy-5-phenylpent-2-enoate
CID 11572497
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate?
The IUPAC name of ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate (CID 101053661) is ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate.
What is the SMILES notation for ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate?
The canonical SMILES for ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate is C=C(C[C@@H](O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate?
The InChIKey is NTYMQXXXNLADLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-16-13(15)10(2)9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate?
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.23, 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-phenylbutanoate is sourced from PubChem (CID 101053661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).