(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid

C8H8O4 — CID 23295379

IUPAC(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid
SMILESC=C/C=C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H8O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-5H,1H2,(H,9,10)(H,11,12)/b4-3+,6-5-
InChIKeyKBJPMWUESDQGFM-ICWBMWKASA-N
MW168.15 g/mol
LogP0.82
Rot. Bonds4

About (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid

(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid (PubChem CID 23295379) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid
PubChem CID23295379
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid
SMILESC=C/C=C/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H8O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-5H,1H2,(H,9,10)(H,11,12)/b4-3+,6-5-
InChIKeyKBJPMWUESDQGFM-ICWBMWKASA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid (CID 23295379) is (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid is C=C/C=C/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid?
The InChIKey is KBJPMWUESDQGFM-ICWBMWKASA-N. The full InChI is InChI=1S/C8H8O4/c1-2-3-4-6(8(11)12)5-7(9)10/h2-5H,1H2,(H,9,10)(H,11,12)/b4-3+,6-5-.
What are the key properties of (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid?
(Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid has a molecular weight of 168.15 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1E)-buta-1,3-dienyl]but-2-enedioic acid is sourced from PubChem (CID 23295379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).