(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate

C18H20O5 — CID 141109048

IUPAC(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate
SMILESCCOC(=O)C(C)OC(=O)C(CC#CC=O)c1cccc(C)c1
InChIInChI=1S/C18H20O5/c1-4-22-17(20)14(3)23-18(21)16(10-5-6-11-19)15-9-7-8-13(2)12-15/h7-9,11-12,14,16H,4,10H2,1-3H3
InChIKeyNKQQPQGEAMHUBN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.17
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate

(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate (PubChem CID 141109048) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate
PubChem CID141109048
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate
SMILESCCOC(=O)C(C)OC(=O)C(CC#CC=O)c1cccc(C)c1
InChIInChI=1S/C18H20O5/c1-4-22-17(20)14(3)23-18(21)16(10-5-6-11-19)15-9-7-8-13(2)12-15/h7-9,11-12,14,16H,4,10H2,1-3H3
InChIKeyNKQQPQGEAMHUBN-UHFFFAOYSA-N
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
[(S)-cyano-(3-methylphenyl)methyl] propanoate
CID 76850681
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid
CID 22170995
(1-ethoxy-1-oxopropan-2-yl) 2-(2-methylphenyl)pent-4-ynoate
CID 87954267
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate (CID 141109048) is (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate is CCOC(=O)C(C)OC(=O)C(CC#CC=O)c1cccc(C)c1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate?
The InChIKey is NKQQPQGEAMHUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-4-22-17(20)14(3)23-18(21)16(10-5-6-11-19)15-9-7-8-13(2)12-15/h7-9,11-12,14,16H,4,10H2,1-3H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate?
(1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate has a molecular weight of 316.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 2-(3-methylphenyl)-6-oxohex-4-ynoate is sourced from PubChem (CID 141109048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).