(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal

C14H18O3 — CID 123714853

IUPAC(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal
SMILESC=CC(O)CC=C/C=C/C(=C/C(C)=O)CC=O
InChIInChI=1S/C14H18O3/c1-3-14(17)8-6-4-5-7-13(9-10-15)11-12(2)16/h3-7,10-11,14,17H,1,8-9H2,2H3/b6-4?,7-5+,13-11-
InChIKeyIOGZJELULUWPJZ-KNACCZMFSA-N
MW234.29 g/mol
LogP2.14
Rot. Bonds8

About (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal

(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal (PubChem CID 123714853) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal.

Molecular Properties

Compound Name(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal
PubChem CID123714853
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal
SMILESC=CC(O)CC=C/C=C/C(=C/C(C)=O)CC=O
InChIInChI=1S/C14H18O3/c1-3-14(17)8-6-4-5-7-13(9-10-15)11-12(2)16/h3-7,10-11,14,17H,1,8-9H2,2H3/b6-4?,7-5+,13-11-
InChIKeyIOGZJELULUWPJZ-KNACCZMFSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal?
The IUPAC name of (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal (CID 123714853) is (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal.
What is the SMILES notation for (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal?
The canonical SMILES for (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal is C=CC(O)CC=C/C=C/C(=C/C(C)=O)CC=O.
What is the InChIKey of (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal?
The InChIKey is IOGZJELULUWPJZ-KNACCZMFSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-14(17)8-6-4-5-7-13(9-10-15)11-12(2)16/h3-7,10-11,14,17H,1,8-9H2,2H3/b6-4?,7-5+,13-11-.
What are the key properties of (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal?
(3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal has a molecular weight of 234.29 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-9-hydroxy-3-(2-oxopropylidene)undeca-4,6,10-trienal is sourced from PubChem (CID 123714853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).