ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate

C17H20O4 — CID 142193257

IUPACethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1cccc(C#CC=O)c1)OC(C)C
InChIInChI=1S/C17H20O4/c1-4-20-17(19)16(21-13(2)3)12-15-8-5-7-14(11-15)9-6-10-18/h5,7-8,10-11,13,16H,4,12H2,1-3H3
InChIKeyOJHFLLGUUJLRKV-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.14
Rot. Bonds6

About ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate

ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate (PubChem CID 142193257) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
PubChem CID142193257
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1cccc(C#CC=O)c1)OC(C)C
InChIInChI=1S/C17H20O4/c1-4-20-17(19)16(21-13(2)3)12-15-8-5-7-14(11-15)9-6-10-18/h5,7-8,10-11,13,16H,4,12H2,1-3H3
InChIKeyOJHFLLGUUJLRKV-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
CID 69006684
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 58841872
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium
CID 152982056
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate?
The IUPAC name of ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate (CID 142193257) is ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate.
What is the SMILES notation for ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate?
The canonical SMILES for ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate is CCOC(=O)C(Cc1cccc(C#CC=O)c1)OC(C)C.
What is the InChIKey of ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate?
The InChIKey is OJHFLLGUUJLRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-20-17(19)16(21-13(2)3)12-15-8-5-7-14(11-15)9-6-10-18/h5,7-8,10-11,13,16H,4,12H2,1-3H3.
What are the key properties of ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate?
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate has a molecular weight of 288.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate is sourced from PubChem (CID 142193257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).