ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate

C17H20O4 — CID 174343088

IUPACethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate
SMILESC#Cc1ccc(C(CC)C(=O)OCC)c(C(=O)OCC)c1
InChIInChI=1S/C17H20O4/c1-5-12-9-10-14(13(6-2)16(18)20-7-3)15(11-12)17(19)21-8-4/h1,9-11,13H,6-8H2,2-4H3
InChIKeyPQJADDMDXUDPNJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate

ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate (PubChem CID 174343088) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate
PubChem CID174343088
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate
SMILESC#Cc1ccc(C(CC)C(=O)OCC)c(C(=O)OCC)c1
InChIInChI=1S/C17H20O4/c1-5-12-9-10-14(13(6-2)16(18)20-7-3)15(11-12)17(19)21-8-4/h1,9-11,13H,6-8H2,2-4H3
InChIKeyPQJADDMDXUDPNJ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-(2-aminophenyl)butanoate
CID 106988097
ethyl 2-ethynylbenzoate
CID 11816148
ethyl 2-(3-ethynylanilino)pentanoate
CID 79040775
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate?
The IUPAC name of ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate (CID 174343088) is ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate.
What is the SMILES notation for ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate?
The canonical SMILES for ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate is C#Cc1ccc(C(CC)C(=O)OCC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate?
The InChIKey is PQJADDMDXUDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-12-9-10-14(13(6-2)16(18)20-7-3)15(11-12)17(19)21-8-4/h1,9-11,13H,6-8H2,2-4H3.
What are the key properties of ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate?
ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate has a molecular weight of 288.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxy-1-oxobutan-2-yl)-5-ethynylbenzoate is sourced from PubChem (CID 174343088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).