(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid

C10H9NO2 — CID 144992208

IUPAC(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
SMILESC=C/C=C(C=C)/C=C(\C#N)C(=O)O
InChIInChI=1S/C10H9NO2/c1-3-5-8(4-2)6-9(7-11)10(12)13/h3-6H,1-2H2,(H,12,13)/b8-5+,9-6+
InChIKeyANFUAJKIMASIIO-XVYDYJIPSA-N
MW175.19 g/mol
LogP1.82
Rot. Bonds4

About (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid

(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid (PubChem CID 144992208) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
PubChem CID144992208
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
SMILESC=C/C=C(C=C)/C=C(\C#N)C(=O)O
InChIInChI=1S/C10H9NO2/c1-3-5-8(4-2)6-9(7-11)10(12)13/h3-6H,1-2H2,(H,12,13)/b8-5+,9-6+
InChIKeyANFUAJKIMASIIO-XVYDYJIPSA-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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Related Compounds

bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid
CID 175098761
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
(2E,4E,6E)-6-ethenylnona-2,4,6,8-tetraenoic acid
CID 144698849
4-(2-cyanoethenyl)hepta-2,4,6-trienoic acid
CID 54357465
2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
CID 54185668
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
2-cyanopent-2-enoic acid
CID 53421663
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
CID 139264803
CID 139264803

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid (CID 144992208) is (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid is C=C/C=C(C=C)/C=C(\C#N)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid?
The InChIKey is ANFUAJKIMASIIO-XVYDYJIPSA-N. The full InChI is InChI=1S/C10H9NO2/c1-3-5-8(4-2)6-9(7-11)10(12)13/h3-6H,1-2H2,(H,12,13)/b8-5+,9-6+.
What are the key properties of (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid?
(2E,4E)-2-cyano-4-ethenylhepta-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 (2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 144992208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).