5-methylidenehex-2-enedioic acid

C7H8O4 — CID 54093272

IUPAC5-methylidenehex-2-enedioic acid
SMILESC=C(CC=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-5(7(10)11)3-2-4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyMVJDGIFOCOPIIH-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.66
Rot. Bonds4

About 5-methylidenehex-2-enedioic acid

5-methylidenehex-2-enedioic acid (PubChem CID 54093272) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name5-methylidenehex-2-enedioic acid
PubChem CID54093272
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-methylidenehex-2-enedioic acid
SMILESC=C(CC=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-5(7(10)11)3-2-4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyMVJDGIFOCOPIIH-UHFFFAOYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methylidenehex-2-enedioic acid?
The IUPAC name of 5-methylidenehex-2-enedioic acid (CID 54093272) is 5-methylidenehex-2-enedioic acid.
What is the SMILES notation for 5-methylidenehex-2-enedioic acid?
The canonical SMILES for 5-methylidenehex-2-enedioic acid is C=C(CC=CC(=O)O)C(=O)O.
What is the InChIKey of 5-methylidenehex-2-enedioic acid?
The InChIKey is MVJDGIFOCOPIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-5(7(10)11)3-2-4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11).
What are the key properties of 5-methylidenehex-2-enedioic acid?
5-methylidenehex-2-enedioic acid has a molecular weight of 156.14 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 54093272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).