(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid

C9H8O4 — CID 18595236

IUPAC(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1ccco1)C(=O)O
InChIInChI=1S/C9H8O4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3,(H,11,12)/b8-5-
InChIKeyLYMMEIUHDXJTKN-YVMONPNESA-N
MW180.16 g/mol
LogP1.34
Rot. Bonds3

About (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid

(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid (PubChem CID 18595236) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
PubChem CID18595236
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1ccco1)C(=O)O
InChIInChI=1S/C9H8O4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3,(H,11,12)/b8-5-
InChIKeyLYMMEIUHDXJTKN-YVMONPNESA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378
methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
CID 5363486
(Z)-2-carbamothioyl-3-(furan-2-yl)prop-2-enamide
CID 946135
formaldehyde;furan-2-carbaldehyde;propan-2-one
CID 159909330
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one
CID 135949130
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
N-[1-cyano-2-(furan-2-yl)ethenyl]acetamide
CID 85106709
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
4-(furan-2-yl)-2-methylbut-3-en-2-ol
CID 71370744
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1281215

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid (CID 18595236) is (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid is CC(=O)/C(=C/c1ccco1)C(=O)O.
What is the InChIKey of (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid?
The InChIKey is LYMMEIUHDXJTKN-YVMONPNESA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3,(H,11,12)/b8-5-.
What are the key properties of (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid?
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid is sourced from PubChem (CID 18595236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).