(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid

C14H14O4 — CID 43366626

IUPAC(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
SMILESC#CCOc1c(/C=C/C(=O)O)cccc1OCC
InChIInChI=1S/C14H14O4/c1-3-10-18-14-11(8-9-13(15)16)6-5-7-12(14)17-4-2/h1,5-9H,4,10H2,2H3,(H,15,16)/b9-8+
InChIKeyBFGUUCXFVYFPED-CMDGGOBGSA-N
MW246.26 g/mol
LogP2.20
Rot. Bonds6

About (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid

(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid (PubChem CID 43366626) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
PubChem CID43366626
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
SMILESC#CCOc1c(/C=C/C(=O)O)cccc1OCC
InChIInChI=1S/C14H14O4/c1-3-10-18-14-11(8-9-13(15)16)6-5-7-12(14)17-4-2/h1,5-9H,4,10H2,2H3,(H,15,16)/b9-8+
InChIKeyBFGUUCXFVYFPED-CMDGGOBGSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-[3-ethoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769586
(E)-3-[3-ethoxy-2-(1,2-oxazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 43366608
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid (CID 43366626) is (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid is C#CCOc1c(/C=C/C(=O)O)cccc1OCC.
What is the InChIKey of (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid?
The InChIKey is BFGUUCXFVYFPED-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-10-18-14-11(8-9-13(15)16)6-5-7-12(14)17-4-2/h1,5-9H,4,10H2,2H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid?
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 43366626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).