8-cyano-6-methylideneocta-2,4,7-trienoic acid

C10H9NO2 — CID 121248900

IUPAC8-cyano-6-methylideneocta-2,4,7-trienoic acid
SMILESC=C(C=CC#N)C=CC=CC(=O)O
InChIInChI=1S/C10H9NO2/c1-9(6-4-8-11)5-2-3-7-10(12)13/h2-7H,1H2,(H,12,13)
InChIKeyGFCIKUKVZJNGLC-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.82
Rot. Bonds4

About 8-cyano-6-methylideneocta-2,4,7-trienoic acid

8-cyano-6-methylideneocta-2,4,7-trienoic acid (PubChem CID 121248900) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 8-cyano-6-methylideneocta-2,4,7-trienoic acid.

Molecular Properties

Compound Name8-cyano-6-methylideneocta-2,4,7-trienoic acid
PubChem CID121248900
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name8-cyano-6-methylideneocta-2,4,7-trienoic acid
SMILESC=C(C=CC#N)C=CC=CC(=O)O
InChIInChI=1S/C10H9NO2/c1-9(6-4-8-11)5-2-3-7-10(12)13/h2-7H,1H2,(H,12,13)
InChIKeyGFCIKUKVZJNGLC-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 8-cyano-6-methylideneocta-2,4,7-trienoic acid?
The IUPAC name of 8-cyano-6-methylideneocta-2,4,7-trienoic acid (CID 121248900) is 8-cyano-6-methylideneocta-2,4,7-trienoic acid.
What is the SMILES notation for 8-cyano-6-methylideneocta-2,4,7-trienoic acid?
The canonical SMILES for 8-cyano-6-methylideneocta-2,4,7-trienoic acid is C=C(C=CC#N)C=CC=CC(=O)O.
What is the InChIKey of 8-cyano-6-methylideneocta-2,4,7-trienoic acid?
The InChIKey is GFCIKUKVZJNGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-9(6-4-8-11)5-2-3-7-10(12)13/h2-7H,1H2,(H,12,13).
What are the key properties of 8-cyano-6-methylideneocta-2,4,7-trienoic acid?
8-cyano-6-methylideneocta-2,4,7-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 8-cyano-6-methylideneocta-2,4,7-trienoic acid is sourced from PubChem (CID 121248900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).