methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate

C16H20O5 — CID 75851002

IUPACmethyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCCOC(C)C)cc1
InChIInChI=1S/C16H20O5/c1-12(2)20-10-11-21-15(17)9-6-13-4-7-14(8-5-13)16(18)19-3/h4-9,12H,10-11H2,1-3H3
InChIKeyVZXTVIIZDMPJJE-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.45
Rot. Bonds7

About methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate

methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate (PubChem CID 75851002) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
PubChem CID75851002
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCCOC(C)C)cc1
InChIInChI=1S/C16H20O5/c1-12(2)20-10-11-21-15(17)9-6-13-4-7-14(8-5-13)16(18)19-3/h4-9,12H,10-11H2,1-3H3
InChIKeyVZXTVIIZDMPJJE-UHFFFAOYSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 76856623
methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
CID 39601554
methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 78773339
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
methyl 4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7726665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate (CID 75851002) is methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)OCCOC(C)C)cc1.
What is the InChIKey of methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate?
The InChIKey is VZXTVIIZDMPJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-12(2)20-10-11-21-15(17)9-6-13-4-7-14(8-5-13)16(18)19-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate?
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate has a molecular weight of 292.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate is sourced from PubChem (CID 75851002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).