3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid

C15H18O5 — CID 77011358

IUPAC3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O5/c1-4-19-15(18)11(3)20-13-7-5-10(2)9-12(13)6-8-14(16)17/h5-9,11H,4H2,1-3H3,(H,16,17)
InChIKeyFHILOAPXJAEKBP-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.42
Rot. Bonds6

About 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid

3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid (PubChem CID 77011358) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
PubChem CID77011358
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O5/c1-4-19-15(18)11(3)20-13-7-5-10(2)9-12(13)6-8-14(16)17/h5-9,11H,4H2,1-3H3,(H,16,17)
InChIKeyFHILOAPXJAEKBP-UHFFFAOYSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
CID 77011446
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid (CID 77011358) is 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid is CCOC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid?
The InChIKey is FHILOAPXJAEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-19-15(18)11(3)20-13-7-5-10(2)9-12(13)6-8-14(16)17/h5-9,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid?
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77011358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).