(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid

C16H20O5 — CID 107135194

IUPAC(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC1CCCOC1
InChIInChI=1S/C16H20O5/c1-2-20-15-10-12(6-8-16(17)18)5-7-14(15)21-13-4-3-9-19-11-13/h5-8,10,13H,2-4,9,11H2,1H3,(H,17,18)/b8-6+
InChIKeyATOLONAUUZBHFE-SOFGYWHQSA-N
MW292.33 g/mol
LogP2.74
Rot. Bonds6

About (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid (PubChem CID 107135194) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
PubChem CID107135194
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC1CCCOC1
InChIInChI=1S/C16H20O5/c1-2-20-15-10-12(6-8-16(17)18)5-7-14(15)21-13-4-3-9-19-11-13/h5-8,10,13H,2-4,9,11H2,1H3,(H,17,18)/b8-6+
InChIKeyATOLONAUUZBHFE-SOFGYWHQSA-N
XLogP2.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.74
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

(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid (CID 107135194) is (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OC1CCCOC1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is ATOLONAUUZBHFE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-20-15-10-12(6-8-16(17)18)5-7-14(15)21-13-4-3-9-19-11-13/h5-8,10,13H,2-4,9,11H2,1H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).