(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid

C16H22O5 — CID 103489617

IUPAC(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-4-20-10-12(2)21-11-13-5-7-15(19-3)14(9-13)6-8-16(17)18/h5-9,12H,4,10-11H2,1-3H3,(H,17,18)/b8-6+
InChIKeySMXXELDWHUFJID-SOFGYWHQSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds9

About (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 103489617) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID103489617
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-4-20-10-12(2)21-11-13-5-7-15(19-3)14(9-13)6-8-16(17)18/h5-9,12H,4,10-11H2,1-3H3,(H,17,18)/b8-6+
InChIKeySMXXELDWHUFJID-SOFGYWHQSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
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-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
CID 88900836
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid (CID 103489617) is (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid is CCOCC(C)OCc1ccc(OC)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SMXXELDWHUFJID-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-10-12(2)21-11-13-5-7-15(19-3)14(9-13)6-8-16(17)18/h5-9,12H,4,10-11H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 103489617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).