ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate

C17H20O4 — CID 21494895

IUPACethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C#CC(=O)CC)cc1
InChIInChI=1S/C17H20O4/c1-5-14(18)10-7-13-8-11-15(12-9-13)21-17(3,4)16(19)20-6-2/h8-9,11-12H,5-6H2,1-4H3
InChIKeyNFZJDYVDIOOSJC-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate

ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate (PubChem CID 21494895) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
PubChem CID21494895
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C#CC(=O)CC)cc1
InChIInChI=1S/C17H20O4/c1-5-14(18)10-7-13-8-11-15(12-9-13)21-17(3,4)16(19)20-6-2/h8-9,11-12H,5-6H2,1-4H3
InChIKeyNFZJDYVDIOOSJC-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
CID 69459754
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
CID 58754019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate (CID 21494895) is ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(C#CC(=O)CC)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate?
The InChIKey is NFZJDYVDIOOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-14(18)10-7-13-8-11-15(12-9-13)21-17(3,4)16(19)20-6-2/h8-9,11-12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate?
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate has a molecular weight of 288.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate is sourced from PubChem (CID 21494895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).