4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid

C10H9NO2 — CID 54357465

IUPAC4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=C(C=CC#N)C=CC(=O)O
InChIInChI=1S/C10H9NO2/c1-2-4-9(5-3-8-11)6-7-10(12)13/h2-7H,1H2,(H,12,13)
InChIKeyUKCNXODIBIZOQW-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.82
Rot. Bonds4

About 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid

4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid (PubChem CID 54357465) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid
PubChem CID54357465
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=C(C=CC#N)C=CC(=O)O
InChIInChI=1S/C10H9NO2/c1-2-4-9(5-3-8-11)6-7-10(12)13/h2-7H,1H2,(H,12,13)
InChIKeyUKCNXODIBIZOQW-UHFFFAOYSA-N
XLogP1.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid (CID 54357465) is 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid is C=CC=C(C=CC#N)C=CC(=O)O.
What is the InChIKey of 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid?
The InChIKey is UKCNXODIBIZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-4-9(5-3-8-11)6-7-10(12)13/h2-7H,1H2,(H,12,13).
What are the key properties of 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid?
4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 54357465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).