2,5-dimethylidenehexanedioic acid

C8H10O4 — CID 11745055

IUPAC2,5-dimethylidenehexanedioic acid
SMILESC=C(CCC(=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKeyXOHQCRHNNARNFP-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.05
Rot. Bonds5

About 2,5-dimethylidenehexanedioic acid

2,5-dimethylidenehexanedioic acid (PubChem CID 11745055) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2,5-dimethylidenehexanedioic acid.

Molecular Properties

Compound Name2,5-dimethylidenehexanedioic acid
PubChem CID11745055
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2,5-dimethylidenehexanedioic acid
SMILESC=C(CCC(=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKeyXOHQCRHNNARNFP-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.05
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 2,5-dimethylidenehexanedioic acid?
The IUPAC name of 2,5-dimethylidenehexanedioic acid (CID 11745055) is 2,5-dimethylidenehexanedioic acid.
What is the SMILES notation for 2,5-dimethylidenehexanedioic acid?
The canonical SMILES for 2,5-dimethylidenehexanedioic acid is C=C(CCC(=C)C(=O)O)C(=O)O.
What is the InChIKey of 2,5-dimethylidenehexanedioic acid?
The InChIKey is XOHQCRHNNARNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2,5-dimethylidenehexanedioic acid?
2,5-dimethylidenehexanedioic acid has a molecular weight of 170.16 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidenehexanedioic acid is sourced from PubChem (CID 11745055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).