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

C15H18O4 — CID 11207729

IUPACethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
SMILESC=C(C[C@@H](OC(C)=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O4/c1-4-18-15(17)11(2)10-14(19-12(3)16)13-8-6-5-7-9-13/h5-9,14H,2,4,10H2,1,3H3/t14-/m1/s1
InChIKeySMWXOMYWXVSNIO-CQSZACIVSA-N
MW262.31 g/mol
LogP2.80
Rot. Bonds6

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

ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate (PubChem CID 11207729) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
PubChem CID11207729
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
SMILESC=C(C[C@@H](OC(C)=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O4/c1-4-18-15(17)11(2)10-14(19-12(3)16)13-8-6-5-7-9-13/h5-9,14H,2,4,10H2,1,3H3/t14-/m1/s1
InChIKeySMWXOMYWXVSNIO-CQSZACIVSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylbutanoate
CID 101053661
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[(1S)-1-phenylpentyl] acetate
CID 12651064
ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
CID 124895899
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
CID 177492191
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
benzhydryl acetate;hydrazine
CID 122610283

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate?
The IUPAC name of ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate (CID 11207729) is ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate.
What is the SMILES notation for ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate?
The canonical SMILES for ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate is C=C(C[C@@H](OC(C)=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate?
The InChIKey is SMWXOMYWXVSNIO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-18-15(17)11(2)10-14(19-12(3)16)13-8-6-5-7-9-13/h5-9,14H,2,4,10H2,1,3H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate?
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate has a molecular weight of 262.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate is sourced from PubChem (CID 11207729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).