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

C15H20O4 — CID 103489613

IUPAC(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C15H20O4/c1-3-18-10-12(2)19-11-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12H,3,10-11H2,1-2H3,(H,16,17)/b9-8+
InChIKeyCGBOZXZVTILNIE-CMDGGOBGSA-N
MW264.32 g/mol
LogP2.73
Rot. Bonds8

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

(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 103489613) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
PubChem CID103489613
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
SMILESCCOCC(C)OCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C15H20O4/c1-3-18-10-12(2)19-11-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12H,3,10-11H2,1-2H3,(H,16,17)/b9-8+
InChIKeyCGBOZXZVTILNIE-CMDGGOBGSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
[2-(1-ethoxypropan-2-yloxymethyl)phenyl]methanamine
CID 103487025
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77003425
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid (CID 103489613) is (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid is CCOCC(C)OCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is CGBOZXZVTILNIE-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-10-12(2)19-11-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12H,3,10-11H2,1-2H3,(H,16,17)/b9-8+.
What are the key properties of (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 103489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).