3-ethenylhexanedioic acid

C8H12O4 — CID 13139332

IUPAC3-ethenylhexanedioic acid
SMILESC=CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-6(5-8(11)12)3-4-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12)
InChIKeyMKKPFVBPPQJZAY-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds6

About 3-ethenylhexanedioic acid

3-ethenylhexanedioic acid (PubChem CID 13139332) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-ethenylhexanedioic acid.

Molecular Properties

Compound Name3-ethenylhexanedioic acid
PubChem CID13139332
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-ethenylhexanedioic acid
SMILESC=CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-6(5-8(11)12)3-4-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12)
InChIKeyMKKPFVBPPQJZAY-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylhexanedioic acid?
The IUPAC name of 3-ethenylhexanedioic acid (CID 13139332) is 3-ethenylhexanedioic acid.
What is the SMILES notation for 3-ethenylhexanedioic acid?
The canonical SMILES for 3-ethenylhexanedioic acid is C=CC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-ethenylhexanedioic acid?
The InChIKey is MKKPFVBPPQJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-6(5-8(11)12)3-4-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12).
What are the key properties of 3-ethenylhexanedioic acid?
3-ethenylhexanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylhexanedioic acid is sourced from PubChem (CID 13139332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).