(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid

C9H10O3 — CID 54587545

IUPAC(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid
SMILESCCc1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C9H10O3/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5+
InChIKeyCOIVWIYBIUGQGM-AATRIKPKSA-N
MW166.18 g/mol
LogP1.94
Rot. Bonds3

About (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid

(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid (PubChem CID 54587545) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid
PubChem CID54587545
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid
SMILESCCc1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C9H10O3/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5+
InChIKeyCOIVWIYBIUGQGM-AATRIKPKSA-N
XLogP1.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid (CID 54587545) is (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid is CCc1ccc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid?
The InChIKey is COIVWIYBIUGQGM-AATRIKPKSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5+.
What are the key properties of (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid?
(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 54587545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).