7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal

C30H54O5 — CID 162350266

IUPAC7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-15-21-27-33-29(23-17-11-13-19-25-31)35-30(24-18-12-14-20-26-32)34-28-22-16-10-8-6-4-2/h17-18,23-26,29-30H,3-16,19-22,27-28H2,1-2H3
InChIKeyIPCSWLNPRHYRJN-UHFFFAOYSA-N
MW494.76 g/mol
LogP8.26
Rot. Bonds28

About 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal

7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal (PubChem CID 162350266) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal.

Molecular Properties

Compound Name7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal
PubChem CID162350266
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-15-21-27-33-29(23-17-11-13-19-25-31)35-30(24-18-12-14-20-26-32)34-28-22-16-10-8-6-4-2/h17-18,23-26,29-30H,3-16,19-22,27-28H2,1-2H3
InChIKeyIPCSWLNPRHYRJN-UHFFFAOYSA-N
XLogP8.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 58.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal?
The IUPAC name of 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal (CID 162350266) is 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal.
What is the SMILES notation for 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal?
The canonical SMILES for 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal is CCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCC.
What is the InChIKey of 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal?
The InChIKey is IPCSWLNPRHYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-5-7-9-15-21-27-33-29(23-17-11-13-19-25-31)35-30(24-18-12-14-20-26-32)34-28-22-16-10-8-6-4-2/h17-18,23-26,29-30H,3-16,19-22,27-28H2,1-2H3.
What are the key properties of 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal?
7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal has a molecular weight of 494.76 g/mol, XLogP of 8.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octoxy-7-(1-octoxy-7-oxohept-2-enoxy)hept-5-enal is sourced from PubChem (CID 162350266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).