ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate

C15H20O4 — CID 22308842

IUPACethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)19-15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyOXOXBVACZFLOBQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.00
Rot. Bonds5

About ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate

ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate (PubChem CID 22308842) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
PubChem CID22308842
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)19-15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyOXOXBVACZFLOBQ-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 2-[4-[(2-methylpropan-2-yl)oxy]anilino]acetate
CID 170102656
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
CID 6332799
CID 6332799
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
CID 146005409
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
CID 131714055

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate (CID 22308842) is ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate?
The InChIKey is OXOXBVACZFLOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)19-15(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate?
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate has a molecular weight of 264.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate is sourced from PubChem (CID 22308842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).