methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate

C13H16O3 — CID 605628

IUPACmethyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(C)C=O)cc1
InChIInChI=1S/C13H16O3/c1-9(8-14)11-4-6-12(7-5-11)10(2)13(15)16-3/h4-10H,1-3H3
InChIKeyDMGBRQANYPZBBY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate

methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate (PubChem CID 605628) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
PubChem CID605628
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(C)C=O)cc1
InChIInChI=1S/C13H16O3/c1-9(8-14)11-4-6-12(7-5-11)10(2)13(15)16-3/h4-10H,1-3H3
InChIKeyDMGBRQANYPZBBY-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-formamidophenyl)propanoate
CID 11356229
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
CID 134840373
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate (CID 605628) is methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(C(C)C=O)cc1.
What is the InChIKey of methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate?
The InChIKey is DMGBRQANYPZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(8-14)11-4-6-12(7-5-11)10(2)13(15)16-3/h4-10H,1-3H3.
What are the key properties of methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate?
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate has a molecular weight of 220.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate is sourced from PubChem (CID 605628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).