(2E,4E,6E)-nona-2,4,6-trienal

C9H12O — CID 15755823

IUPAC(2E,4E,6E)-nona-2,4,6-trienal
SMILESCC/C=C/C=C/C=C/C=O
InChIInChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+
InChIKeyXHDSWFFUGPJMMN-ARQDATDDSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds4

About (2E,4E,6E)-nona-2,4,6-trienal

(2E,4E,6E)-nona-2,4,6-trienal (PubChem CID 15755823) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (2E,4E,6E)-nona-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-nona-2,4,6-trienal
PubChem CID15755823
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(2E,4E,6E)-nona-2,4,6-trienal
SMILESCC/C=C/C=C/C=C/C=O
InChIInChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+
InChIKeyXHDSWFFUGPJMMN-ARQDATDDSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
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)-nona-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-nona-2,4,6-trienal (CID 15755823) is (2E,4E,6E)-nona-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-nona-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-nona-2,4,6-trienal is CC/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E)-nona-2,4,6-trienal?
The InChIKey is XHDSWFFUGPJMMN-ARQDATDDSA-N. The full InChI is InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+.
What are the key properties of (2E,4E,6E)-nona-2,4,6-trienal?
(2E,4E,6E)-nona-2,4,6-trienal has a molecular weight of 136.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-nona-2,4,6-trienal is sourced from PubChem (CID 15755823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).