4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde

C18H22O4 — CID 11748655

IUPAC4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde
SMILESC/C=C/C=C/CCCC/C=C/c1cc(OC)c(C=O)c(=O)o1
InChIInChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+
InChIKeyKINNIEOBQSTCFI-JHHIBIJLSA-N
MW302.37 g/mol
LogP4.17
Rot. Bonds9

About 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde

4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde (PubChem CID 11748655) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde
PubChem CID11748655
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde
SMILESC/C=C/C=C/CCCC/C=C/c1cc(OC)c(C=O)c(=O)o1
InChIInChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+
InChIKeyKINNIEOBQSTCFI-JHHIBIJLSA-N
XLogP4.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde?
The IUPAC name of 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde (CID 11748655) is 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde.
What is the SMILES notation for 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde?
The canonical SMILES for 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde is C/C=C/C=C/CCCC/C=C/c1cc(OC)c(C=O)c(=O)o1.
What is the InChIKey of 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde?
The InChIKey is KINNIEOBQSTCFI-JHHIBIJLSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+.
What are the key properties of 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde?
4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde has a molecular weight of 302.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde is sourced from PubChem (CID 11748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).