2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid

C8H10O4 — CID 88726235

IUPAC2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid
SMILESC/C=C/C=C/C(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-6(7(9)10)8(11)12/h2-6H,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+
InChIKeyQSGWVSHKHNSHIB-MQQKCMAXSA-N
MW170.16 g/mol
LogP0.90
Rot. Bonds4

About 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid

2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid (PubChem CID 88726235) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid
PubChem CID88726235
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid
SMILESC/C=C/C=C/C(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-6(7(9)10)8(11)12/h2-6H,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+
InChIKeyQSGWVSHKHNSHIB-MQQKCMAXSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid?
The IUPAC name of 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid (CID 88726235) is 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid.
What is the SMILES notation for 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid?
The canonical SMILES for 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid is C/C=C/C=C/C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid?
The InChIKey is QSGWVSHKHNSHIB-MQQKCMAXSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-4-5-6(7(9)10)8(11)12/h2-6H,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+.
What are the key properties of 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid?
2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid has a molecular weight of 170.16 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-penta-1,3-dienyl]propanedioic acid is sourced from PubChem (CID 88726235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).