2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde

C9H12O2 — CID 122435793

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde
SMILESC=C/C=C(\C=C/C)OCC=O
InChIInChI=1S/C9H12O2/c1-3-5-9(6-4-2)11-8-7-10/h3-7H,1,8H2,2H3/b6-4-,9-5+
InChIKeyWONDIQJPKWZINR-QUNSIMLLSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde (PubChem CID 122435793) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde
PubChem CID122435793
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde
SMILESC=C/C=C(\C=C/C)OCC=O
InChIInChI=1S/C9H12O2/c1-3-5-9(6-4-2)11-8-7-10/h3-7H,1,8H2,2H3/b6-4-,9-5+
InChIKeyWONDIQJPKWZINR-QUNSIMLLSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde (CID 122435793) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde is C=C/C=C(\C=C/C)OCC=O.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde?
The InChIKey is WONDIQJPKWZINR-QUNSIMLLSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-9(6-4-2)11-8-7-10/h3-7H,1,8H2,2H3/b6-4-,9-5+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyacetaldehyde is sourced from PubChem (CID 122435793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).