(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate

C17H20O4 — CID 23568897

IUPAC(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC(C)C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C17H20O4/c1-5-8-15(14-10-7-9-12(3)11-14)17(19)21-13(4)16(18)20-6-2/h1,7,9-11,13,15H,6,8H2,2-4H3
InChIKeyQMLZHZIMDQIRFR-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.60
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate

(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate (PubChem CID 23568897) 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-(3-methylphenyl)pent-4-ynoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate
PubChem CID23568897
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC(C)C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C17H20O4/c1-5-8-15(14-10-7-9-12(3)11-14)17(19)21-13(4)16(18)20-6-2/h1,7,9-11,13,15H,6,8H2,2-4H3
InChIKeyQMLZHZIMDQIRFR-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)-6-oxohex-4-ynoate
CID 141109048
(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate
CID 87954267
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate (CID 23568897) is (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate is C#CCC(C(=O)OC(C)C(=O)OCC)c1cccc(C)c1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate?
The InChIKey is QMLZHZIMDQIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-8-15(14-10-7-9-12(3)11-14)17(19)21-13(4)16(18)20-6-2/h1,7,9-11,13,15H,6,8H2,2-4H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)pent-4-ynoate?
(1-ethoxy-1-oxopropan-2-yl) 2-(3-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-(3-methylphenyl)pent-4-ynoate is sourced from PubChem (CID 23568897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).