(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid

C13H21NO2 — CID 155297910

IUPAC(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid
SMILES[H]/N=C/C(=C(/C)C(C)/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C13H21NO2/c1-8(2)12(7-14)11(5)9(3)6-10(4)13(15)16/h6-9,14H,1-5H3,(H,15,16)/b10-6+,12-11+,14-7+
InChIKeyOPQLBNWCXMJRJM-NAQARJFXSA-N
MW223.32 g/mol
LogP3.28
Rot. Bonds5

About (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid

(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid (PubChem CID 155297910) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid
PubChem CID155297910
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid
SMILES[H]/N=C/C(=C(/C)C(C)/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C13H21NO2/c1-8(2)12(7-14)11(5)9(3)6-10(4)13(15)16/h6-9,14H,1-5H3,(H,15,16)/b10-6+,12-11+,14-7+
InChIKeyOPQLBNWCXMJRJM-NAQARJFXSA-N
XLogP3.28
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid?
The IUPAC name of (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid (CID 155297910) is (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid.
What is the SMILES notation for (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid?
The canonical SMILES for (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid is [H]/N=C/C(=C(/C)C(C)/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid?
The InChIKey is OPQLBNWCXMJRJM-NAQARJFXSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(2)12(7-14)11(5)9(3)6-10(4)13(15)16/h6-9,14H,1-5H3,(H,15,16)/b10-6+,12-11+,14-7+.
What are the key properties of (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid?
(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid has a molecular weight of 223.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid is sourced from PubChem (CID 155297910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).