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

C18H30O5 — CID 162350592

IUPAC7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCC
InChIInChI=1S/C18H30O5/c1-3-21-17(13-9-5-7-11-15-19)23-18(22-4-2)14-10-6-8-12-16-20/h9-10,13-18H,3-8,11-12H2,1-2H3
InChIKeyKGBOIIBWCQBYTK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.58
Rot. Bonds16

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

7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal (PubChem CID 162350592) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal.

Molecular Properties

Compound Name7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal
PubChem CID162350592
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCC
InChIInChI=1S/C18H30O5/c1-3-21-17(13-9-5-7-11-15-19)23-18(22-4-2)14-10-6-8-12-16-20/h9-10,13-18H,3-8,11-12H2,1-2H3
InChIKeyKGBOIIBWCQBYTK-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.58
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-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal?
The IUPAC name of 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal (CID 162350592) is 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal.
What is the SMILES notation for 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal?
The canonical SMILES for 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal is CCOC(C=CCCCC=O)OC(C=CCCCC=O)OCC.
What is the InChIKey of 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal?
The InChIKey is KGBOIIBWCQBYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-21-17(13-9-5-7-11-15-19)23-18(22-4-2)14-10-6-8-12-16-20/h9-10,13-18H,3-8,11-12H2,1-2H3.
What are the key properties of 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal?
7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal has a molecular weight of 326.43 g/mol, XLogP of 3.58, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal is sourced from PubChem (CID 162350592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).