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

C16H20O4 — CID 106203861

IUPAC(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCOCCC2CC2)cc1
InChIInChI=1S/C16H20O4/c17-16(18)8-5-13-3-6-15(7-4-13)20-12-11-19-10-9-14-1-2-14/h3-8,14H,1-2,9-12H2,(H,17,18)/b8-5+
InChIKeyNTVLJUIDKAZJJP-VMPITWQZSA-N
MW276.33 g/mol
LogP2.98
Rot. Bonds9

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

(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 106203861) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID106203861
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCOCCC2CC2)cc1
InChIInChI=1S/C16H20O4/c17-16(18)8-5-13-3-6-15(7-4-13)20-12-11-19-10-9-14-1-2-14/h3-8,14H,1-2,9-12H2,(H,17,18)/b8-5+
InChIKeyNTVLJUIDKAZJJP-VMPITWQZSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid (CID 106203861) is (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCCOCCC2CC2)cc1.
What is the InChIKey of (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is NTVLJUIDKAZJJP-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20O4/c17-16(18)8-5-13-3-6-15(7-4-13)20-12-11-19-10-9-14-1-2-14/h3-8,14H,1-2,9-12H2,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106203861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).