2-cyano-7-methyltrideca-2,4,6-trienoic acid

C15H21NO2 — CID 54526731

IUPAC2-cyano-7-methyltrideca-2,4,6-trienoic acid
SMILESCCCCCCC(C)=CC=CC=C(C#N)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-9-13(2)10-7-8-11-14(12-16)15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyYTQKMVAKVOQGSX-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.99
Rot. Bonds8

About 2-cyano-7-methyltrideca-2,4,6-trienoic acid

2-cyano-7-methyltrideca-2,4,6-trienoic acid (PubChem CID 54526731) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-cyano-7-methyltrideca-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-cyano-7-methyltrideca-2,4,6-trienoic acid
PubChem CID54526731
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-cyano-7-methyltrideca-2,4,6-trienoic acid
SMILESCCCCCCC(C)=CC=CC=C(C#N)C(=O)O
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-9-13(2)10-7-8-11-14(12-16)15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyYTQKMVAKVOQGSX-UHFFFAOYSA-N
XLogP3.99
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-7-methyltrideca-2,4,6-trienoic acid?
The IUPAC name of 2-cyano-7-methyltrideca-2,4,6-trienoic acid (CID 54526731) is 2-cyano-7-methyltrideca-2,4,6-trienoic acid.
What is the SMILES notation for 2-cyano-7-methyltrideca-2,4,6-trienoic acid?
The canonical SMILES for 2-cyano-7-methyltrideca-2,4,6-trienoic acid is CCCCCCC(C)=CC=CC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-7-methyltrideca-2,4,6-trienoic acid?
The InChIKey is YTQKMVAKVOQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-5-6-9-13(2)10-7-8-11-14(12-16)15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-cyano-7-methyltrideca-2,4,6-trienoic acid?
2-cyano-7-methyltrideca-2,4,6-trienoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7-methyltrideca-2,4,6-trienoic acid is sourced from PubChem (CID 54526731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).