(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid

C9H8O4 — CID 20529977

IUPAC(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid
SMILESO=C(O)/C=C/CC(=O)c1ccco1
InChIInChI=1S/C9H8O4/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h1-2,4-6H,3H2,(H,11,12)/b5-1+
InChIKeyIHZLOTSUVWVPTP-ORCRQEGFSA-N
MW180.16 g/mol
LogP1.49
Rot. Bonds4

About (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid

(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid (PubChem CID 20529977) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid
PubChem CID20529977
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid
SMILESO=C(O)/C=C/CC(=O)c1ccco1
InChIInChI=1S/C9H8O4/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h1-2,4-6H,3H2,(H,11,12)/b5-1+
InChIKeyIHZLOTSUVWVPTP-ORCRQEGFSA-N
XLogP1.49
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.49
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

(Z)-1-(furan-2-yl)oct-3-en-1-one
CID 15606164
(Z)-but-2-enedioic acid;furan-2-carboxamide
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(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
furan-2-carboxylic acid;gold
CID 174701575
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261
N-benzyl-4-(furan-2-yl)-N-methyl-4-oxobutanamide
CID 110389834
furan-2-carboxylic acid;silver
CID 87285311
zinc furan-2-carboxylic acid
CID 25022579
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
(Z)-3-(furan-2-yl)pent-2-enoic acid
CID 62632161
furan-2-carboxylic acid;methanol
CID 70611195
3-(furan-2-yl)prop-2-enoic acid
CID 159116571

Frequently Asked Questions

What is the IUPAC name of (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid?
The IUPAC name of (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid (CID 20529977) is (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid is O=C(O)/C=C/CC(=O)c1ccco1.
What is the InChIKey of (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid?
The InChIKey is IHZLOTSUVWVPTP-ORCRQEGFSA-N. The full InChI is InChI=1S/C9H8O4/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h1-2,4-6H,3H2,(H,11,12)/b5-1+.
What are the key properties of (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid?
(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(furan-2-yl)-5-oxopent-2-enoic acid is sourced from PubChem (CID 20529977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).