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

C9H8O4 — CID 2063488

IUPAC(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
SMILESCC(=O)c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C9H8O4/c1-6(10)8-4-2-7(13-8)3-5-9(11)12/h2-5H,1H3,(H,11,12)/b5-3+
InChIKeyHPGYWVBLRIJUIB-HWKANZROSA-N
MW180.16 g/mol
LogP1.58
Rot. Bonds3

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

(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid (PubChem CID 2063488) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
PubChem CID2063488
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
SMILESCC(=O)c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C9H8O4/c1-6(10)8-4-2-7(13-8)3-5-9(11)12/h2-5H,1H3,(H,11,12)/b5-3+
InChIKeyHPGYWVBLRIJUIB-HWKANZROSA-N
XLogP1.58
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.58
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

1-[5-[(E)-2-(5-acetylfuran-2-yl)ethenyl]furan-2-yl]ethanone
CID 2306820
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid
CID 171136658
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
(E)-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781342
3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781341
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
CID 118350130
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid
CID 44631145
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid (CID 2063488) is (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid is CC(=O)c1ccc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid?
The InChIKey is HPGYWVBLRIJUIB-HWKANZROSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)8-4-2-7(13-8)3-5-9(11)12/h2-5H,1H3,(H,11,12)/b5-3+.
What are the key properties of (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid?
(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 2063488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).