ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate

C14H18O3 — CID 30469853

IUPACethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1
InChIKeyPGMCRCMQNWICNI-ZDUSSCGKSA-N
MW234.29 g/mol
LogP2.31
Rot. Bonds5

About ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate

ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 30469853) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
PubChem CID30469853
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1
InChIKeyPGMCRCMQNWICNI-ZDUSSCGKSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate (CID 30469853) is ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate is CCOC(=O)[C@@H](Cc1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is PGMCRCMQNWICNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 30469853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).