3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde

C17H20O3 — CID 142856403

IUPAC3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde
SMILESCC/C(=C\C=C(C)\C=C\c1cc(O)cc(C=O)c1)OC
InChIInChI=1S/C17H20O3/c1-4-17(20-3)8-6-13(2)5-7-14-9-15(12-18)11-16(19)10-14/h5-12,19H,4H2,1-3H3/b7-5+,13-6+,17-8+
InChIKeyRQKREDOCGQVQRY-BXUIKHQISA-N
MW272.34 g/mol
LogP4.10
Rot. Bonds6

About 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde

3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde (PubChem CID 142856403) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde
PubChem CID142856403
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde
SMILESCC/C(=C\C=C(C)\C=C\c1cc(O)cc(C=O)c1)OC
InChIInChI=1S/C17H20O3/c1-4-17(20-3)8-6-13(2)5-7-14-9-15(12-18)11-16(19)10-14/h5-12,19H,4H2,1-3H3/b7-5+,13-6+,17-8+
InChIKeyRQKREDOCGQVQRY-BXUIKHQISA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde?
The IUPAC name of 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde (CID 142856403) is 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde.
What is the SMILES notation for 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde?
The canonical SMILES for 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde is CC/C(=C\C=C(C)\C=C\c1cc(O)cc(C=O)c1)OC.
What is the InChIKey of 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde?
The InChIKey is RQKREDOCGQVQRY-BXUIKHQISA-N. The full InChI is InChI=1S/C17H20O3/c1-4-17(20-3)8-6-13(2)5-7-14-9-15(12-18)11-16(19)10-14/h5-12,19H,4H2,1-3H3/b7-5+,13-6+,17-8+.
What are the key properties of 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde?
3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde has a molecular weight of 272.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde is sourced from PubChem (CID 142856403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).