ethenyl (3R)-3-phenylbutanoate

C12H14O2 — CID 10487918

IUPACethenyl (3R)-3-phenylbutanoate
SMILESC=COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t10-/m1/s1
InChIKeyVYATZCPFHGSBPG-SNVBAGLBSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds4

About ethenyl (3R)-3-phenylbutanoate

ethenyl (3R)-3-phenylbutanoate (PubChem CID 10487918) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethenyl (3R)-3-phenylbutanoate.

Molecular Properties

Compound Nameethenyl (3R)-3-phenylbutanoate
PubChem CID10487918
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Nameethenyl (3R)-3-phenylbutanoate
SMILESC=COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t10-/m1/s1
InChIKeyVYATZCPFHGSBPG-SNVBAGLBSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-phenylpropanoate
CID 11116578
ethenyl acetate;1-phenylethanol
CID 170349745
ethenyl 1-phenylethyl carbonate
CID 11008749
ethenyl 2-phenylbutanoate
CID 10932238
(3S)-3-phenylbutanoate
CID 6950118
2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
CID 160511208
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
[2-oxo-2-(4-phenylphenyl)ethyl] (3S)-3-phenylbutanoate
CID 7228115
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
ethenyl 3-hydroxy-2-phenylpropanoate
CID 168863164
bis(ethenyl) 3-phenylmethoxycarbonyloxypentanedioate
CID 23067928
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107

Frequently Asked Questions

What is the IUPAC name of ethenyl (3R)-3-phenylbutanoate?
The IUPAC name of ethenyl (3R)-3-phenylbutanoate (CID 10487918) is ethenyl (3R)-3-phenylbutanoate.
What is the SMILES notation for ethenyl (3R)-3-phenylbutanoate?
The canonical SMILES for ethenyl (3R)-3-phenylbutanoate is C=COC(=O)C[C@@H](C)c1ccccc1.
What is the InChIKey of ethenyl (3R)-3-phenylbutanoate?
The InChIKey is VYATZCPFHGSBPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t10-/m1/s1.
What are the key properties of ethenyl (3R)-3-phenylbutanoate?
ethenyl (3R)-3-phenylbutanoate has a molecular weight of 190.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (3R)-3-phenylbutanoate is sourced from PubChem (CID 10487918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).