(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid

C7H6O4 — CID 100960526

IUPAC(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
SMILESCC1=CC(=O)O/C1=C\C(=O)O
InChIInChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/b5-3-
InChIKeyBTBYWUKVNBYVCS-HYXAFXHYSA-N
MW154.12 g/mol
LogP0.46
Rot. Bonds1

About (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid

(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid (PubChem CID 100960526) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
PubChem CID100960526
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
SMILESCC1=CC(=O)O/C1=C\C(=O)O
InChIInChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/b5-3-
InChIKeyBTBYWUKVNBYVCS-HYXAFXHYSA-N
XLogP0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.46
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 (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid (CID 100960526) is (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid is CC1=CC(=O)O/C1=C\C(=O)O.
What is the InChIKey of (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid?
The InChIKey is BTBYWUKVNBYVCS-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/b5-3-.
What are the key properties of (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid?
(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid has a molecular weight of 154.12 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid is sourced from PubChem (CID 100960526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).