ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate

C15H20O3 — CID 134956272

IUPACethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
SMILESC=C(C)CC(C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-4-18-15(17)13(10-11(2)3)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,2,4,10H2,1,3H3
InChIKeyKUMYTAHSGPYTRG-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate

ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate (PubChem CID 134956272) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
PubChem CID134956272
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
SMILESC=C(C)CC(C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-4-18-15(17)13(10-11(2)3)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,2,4,10H2,1,3H3
InChIKeyKUMYTAHSGPYTRG-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.87
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

ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate?
The IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate (CID 134956272) is ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate?
The canonical SMILES for ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate is C=C(C)CC(C(=O)OCC)C(O)c1ccccc1.
What is the InChIKey of ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate?
The InChIKey is KUMYTAHSGPYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-18-15(17)13(10-11(2)3)14(16)12-8-6-5-7-9-12/h5-9,13-14,16H,2,4,10H2,1,3H3.
What are the key properties of ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate?
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate is sourced from PubChem (CID 134956272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).