(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal

C11H16O — CID 15208834

IUPAC(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
SMILESCC(C)(C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C11H16O/c1-11(2,3)9-7-5-4-6-8-10-12/h4-10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyXNTAETHVVARLSB-WUJFNTSISA-N
MW164.25 g/mol
LogP2.90
Rot. Bonds3

About (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal

(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal (PubChem CID 15208834) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
PubChem CID15208834
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
SMILESCC(C)(C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C11H16O/c1-11(2,3)9-7-5-4-6-8-10-12/h4-10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyXNTAETHVVARLSB-WUJFNTSISA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal (CID 15208834) is (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal is CC(C)(C)/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal?
The InChIKey is XNTAETHVVARLSB-WUJFNTSISA-N. The full InChI is InChI=1S/C11H16O/c1-11(2,3)9-7-5-4-6-8-10-12/h4-10H,1-3H3/b5-4+,8-6+,9-7+.
What are the key properties of (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal?
(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal has a molecular weight of 164.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal is sourced from PubChem (CID 15208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).