buta-1,3-diene-1,2,3,4-tetracarboxylic acid

C8H6O8 — CID 86006738

IUPACbuta-1,3-diene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C=C(C(=O)O)C(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H6O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h1-2H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyRMGJBHYVRQUMMZ-UHFFFAOYSA-N
MW230.13 g/mol
LogP-0.82
Rot. Bonds5

About buta-1,3-diene-1,2,3,4-tetracarboxylic acid

buta-1,3-diene-1,2,3,4-tetracarboxylic acid (PubChem CID 86006738) has the molecular formula C8H6O8 and a molecular weight of 230.13 g/mol. Its IUPAC name is buta-1,3-diene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Namebuta-1,3-diene-1,2,3,4-tetracarboxylic acid
PubChem CID86006738
Molecular FormulaC8H6O8
Molecular Weight230.13 g/mol
Exact Mass230.01
IUPAC Namebuta-1,3-diene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C=C(C(=O)O)C(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H6O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h1-2H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyRMGJBHYVRQUMMZ-UHFFFAOYSA-N
XLogP-0.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 buta-1,3-diene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of buta-1,3-diene-1,2,3,4-tetracarboxylic acid (CID 86006738) is buta-1,3-diene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for buta-1,3-diene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for buta-1,3-diene-1,2,3,4-tetracarboxylic acid is O=C(O)C=C(C(=O)O)C(=CC(=O)O)C(=O)O.
What is the InChIKey of buta-1,3-diene-1,2,3,4-tetracarboxylic acid?
The InChIKey is RMGJBHYVRQUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h1-2H,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of buta-1,3-diene-1,2,3,4-tetracarboxylic acid?
buta-1,3-diene-1,2,3,4-tetracarboxylic acid has a molecular weight of 230.13 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 86006738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).