(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid

C12H12O5 — CID 822499

IUPAC(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C/c1ccc(C)o1)C(=O)O
InChIInChI=1S/C12H12O5/c1-7(5-11(13)14)10(12(15)16)6-9-4-3-8(2)17-9/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,10-6-
InChIKeyVYSHNWBPRAODAM-ZUVZAJTGSA-N
MW236.22 g/mol
LogP2.09
Rot. Bonds4

About (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid

(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid (PubChem CID 822499) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid.

Molecular Properties

Compound Name(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid
PubChem CID822499
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C/c1ccc(C)o1)C(=O)O
InChIInChI=1S/C12H12O5/c1-7(5-11(13)14)10(12(15)16)6-9-4-3-8(2)17-9/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,10-6-
InChIKeyVYSHNWBPRAODAM-ZUVZAJTGSA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid?
The IUPAC name of (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid (CID 822499) is (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid.
What is the SMILES notation for (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid?
The canonical SMILES for (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid is CC(=C\C(=O)O)/C(=C/c1ccc(C)o1)C(=O)O.
What is the InChIKey of (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid?
The InChIKey is VYSHNWBPRAODAM-ZUVZAJTGSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(5-11(13)14)10(12(15)16)6-9-4-3-8(2)17-9/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,10-6-.
What are the key properties of (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid?
(E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid has a molecular weight of 236.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid is sourced from PubChem (CID 822499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).