7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal

C28H34O5 — CID 162350449

IUPAC7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
SMILESO=CCCCC=CC(OCc1ccccc1)OC(C=CCCCC=O)OCc1ccccc1
InChIInChI=1S/C28H34O5/c29-21-13-3-1-11-19-27(31-23-25-15-7-5-8-16-25)33-28(20-12-2-4-14-22-30)32-24-26-17-9-6-10-18-26/h5-12,15-22,27-28H,1-4,13-14,23-24H2
InChIKeyKJRCRLMHZSLMTI-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.94
Rot. Bonds18

About 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal

7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal (PubChem CID 162350449) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal.

Molecular Properties

Compound Name7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
PubChem CID162350449
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
SMILESO=CCCCC=CC(OCc1ccccc1)OC(C=CCCCC=O)OCc1ccccc1
InChIInChI=1S/C28H34O5/c29-21-13-3-1-11-19-27(31-23-25-15-7-5-8-16-25)33-28(20-12-2-4-14-22-30)32-24-26-17-9-6-10-18-26/h5-12,15-22,27-28H,1-4,13-14,23-24H2
InChIKeyKJRCRLMHZSLMTI-UHFFFAOYSA-N
XLogP5.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal?
The IUPAC name of 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal (CID 162350449) is 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal.
What is the SMILES notation for 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal?
The canonical SMILES for 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal is O=CCCCC=CC(OCc1ccccc1)OC(C=CCCCC=O)OCc1ccccc1.
What is the InChIKey of 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal?
The InChIKey is KJRCRLMHZSLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c29-21-13-3-1-11-19-27(31-23-25-15-7-5-8-16-25)33-28(20-12-2-4-14-22-30)32-24-26-17-9-6-10-18-26/h5-12,15-22,27-28H,1-4,13-14,23-24H2.
What are the key properties of 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal?
7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal has a molecular weight of 450.58 g/mol, XLogP of 5.94, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal is sourced from PubChem (CID 162350449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).