(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate

C17H20O4 — CID 87954267

IUPAC(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC(C)C(=O)OCC)c1ccccc1C
InChIInChI=1S/C17H20O4/c1-5-9-15(14-11-8-7-10-12(14)3)17(19)21-13(4)16(18)20-6-2/h1,7-8,10-11,13,15H,6,9H2,2-4H3
InChIKeyGFYAYLHXMDRWCE-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.60
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate

(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate (PubChem CID 87954267) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate
PubChem CID87954267
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC(C)C(=O)OCC)c1ccccc1C
InChIInChI=1S/C17H20O4/c1-5-9-15(14-11-8-7-10-12(14)3)17(19)21-13(4)16(18)20-6-2/h1,7-8,10-11,13,15H,6,9H2,2-4H3
InChIKeyGFYAYLHXMDRWCE-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.60
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

(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate
CID 23568897
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
amino (2S)-2-(2-methylphenyl)butanoate
CID 46912072
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate
CID 134849604
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl (2R)-2-[2-[[2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]diselanyl]phenoxy]propanoate
CID 56931322

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate (CID 87954267) is (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate is C#CCC(C(=O)OC(C)C(=O)OCC)c1ccccc1C.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate?
The InChIKey is GFYAYLHXMDRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-9-15(14-11-8-7-10-12(14)3)17(19)21-13(4)16(18)20-6-2/h1,7-8,10-11,13,15H,6,9H2,2-4H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate?
(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate has a molecular weight of 288.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate is sourced from PubChem (CID 87954267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).