[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate

C15H18O3 — CID 11086061

IUPAC[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-14(16)12(2)15(17)18-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyGPRZKEDVDVOAQS-JXMROGBWSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate

[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate (PubChem CID 11086061) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
PubChem CID11086061
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-14(16)12(2)15(17)18-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyGPRZKEDVDVOAQS-JXMROGBWSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-(3-methylbut-1-en-2-yloxy)prop-1-enyl]benzene
CID 145420997
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
3-phenylprop-2-enyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 71954616

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate (CID 11086061) is [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate is CCC(=O)C(C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate?
The InChIKey is GPRZKEDVDVOAQS-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-14(16)12(2)15(17)18-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate?
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate has a molecular weight of 246.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate is sourced from PubChem (CID 11086061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).