2-ethenylhex-2-enedioic acid

C8H10O4 — CID 150605900

IUPAC2-ethenylhex-2-enedioic acid
SMILESC=CC(=CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-6(8(11)12)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)(H,11,12)
InChIKeyISWDSSWFHGMGEL-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.05
Rot. Bonds5

About 2-ethenylhex-2-enedioic acid

2-ethenylhex-2-enedioic acid (PubChem CID 150605900) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-ethenylhex-2-enedioic acid.

Molecular Properties

Compound Name2-ethenylhex-2-enedioic acid
PubChem CID150605900
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-ethenylhex-2-enedioic acid
SMILESC=CC(=CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-6(8(11)12)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)(H,11,12)
InChIKeyISWDSSWFHGMGEL-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethenylhex-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethenylhex-2-enedioic acid?
The IUPAC name of 2-ethenylhex-2-enedioic acid (CID 150605900) is 2-ethenylhex-2-enedioic acid.
What is the SMILES notation for 2-ethenylhex-2-enedioic acid?
The canonical SMILES for 2-ethenylhex-2-enedioic acid is C=CC(=CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-ethenylhex-2-enedioic acid?
The InChIKey is ISWDSSWFHGMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-6(8(11)12)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)(H,11,12).
What are the key properties of 2-ethenylhex-2-enedioic acid?
2-ethenylhex-2-enedioic 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-ethenylhex-2-enedioic acid is sourced from PubChem (CID 150605900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).