(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid

C10H12O4 — CID 139584189

IUPAC(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid
SMILESCCCC1=C(/C=C/C(=O)O)C(=O)CO1
InChIInChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+
InChIKeyWSFWBZJRQNTKQQ-SNAWJCMRSA-N
MW196.20 g/mol
LogP1.28
Rot. Bonds4

About (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid

(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid (PubChem CID 139584189) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid
PubChem CID139584189
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid
SMILESCCCC1=C(/C=C/C(=O)O)C(=O)CO1
InChIInChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+
InChIKeyWSFWBZJRQNTKQQ-SNAWJCMRSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid (CID 139584189) is (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid is CCCC1=C(/C=C/C(=O)O)C(=O)CO1.
What is the InChIKey of (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid?
The InChIKey is WSFWBZJRQNTKQQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid?
(E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid is sourced from PubChem (CID 139584189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).