(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal

C21H36O — CID 10470323

IUPAC(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal
SMILESCCCCCCCCCC/C=C\C/C=C\CC/C=C(\C)C=O
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-,21-19+
InChIKeyGDOJBHVTKJOBGY-AFKKWEQQSA-N
MW304.52 g/mol
LogP6.95
Rot. Bonds15

About (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal

(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal (PubChem CID 10470323) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal.

Molecular Properties

Compound Name(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal
PubChem CID10470323
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal
SMILESCCCCCCCCCC/C=C\C/C=C\CC/C=C(\C)C=O
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-,21-19+
InChIKeyGDOJBHVTKJOBGY-AFKKWEQQSA-N
XLogP6.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6Z,9Z)-2-methylicosa-2,6,9-trienal?
The IUPAC name of (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal (CID 10470323) is (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal.
What is the SMILES notation for (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal?
The canonical SMILES for (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal is CCCCCCCCCC/C=C\C/C=C\CC/C=C(\C)C=O.
What is the InChIKey of (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal?
The InChIKey is GDOJBHVTKJOBGY-AFKKWEQQSA-N. The full InChI is InChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-,21-19+.
What are the key properties of (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal?
(2E,6Z,9Z)-2-methylicosa-2,6,9-trienal has a molecular weight of 304.52 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal is sourced from PubChem (CID 10470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).