tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate

C16H22O4 — CID 56989065

IUPACtert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
SMILESCOc1cc(CCC(=O)OC(C)(C)C)ccc1CC=O
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)8-6-12-5-7-13(9-10-17)14(11-12)19-4/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyBNOVMULYUMSEMX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate

tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate (PubChem CID 56989065) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
PubChem CID56989065
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
SMILESCOc1cc(CCC(=O)OC(C)(C)C)ccc1CC=O
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)8-6-12-5-7-13(9-10-17)14(11-12)19-4/h5,7,10-11H,6,8-9H2,1-4H3
InChIKeyBNOVMULYUMSEMX-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
CID 174050388
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
2-(4-ethyl-3-methoxyphenyl)acetaldehyde
CID 87726186
formamido 3-(3,4-dimethoxyphenyl)propanoate
CID 175344538
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate (CID 56989065) is tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate is COc1cc(CCC(=O)OC(C)(C)C)ccc1CC=O.
What is the InChIKey of tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate?
The InChIKey is BNOVMULYUMSEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,3)20-15(18)8-6-12-5-7-13(9-10-17)14(11-12)19-4/h5,7,10-11H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate?
tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate is sourced from PubChem (CID 56989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).