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

C32H58O5 — CID 162350270

IUPAC7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCCC
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-17-23-29-35-31(25-19-13-15-21-27-33)37-32(26-20-14-16-22-28-34)36-30-24-18-12-10-8-6-4-2/h19-20,25-28,31-32H,3-18,21-24,29-30H2,1-2H3
InChIKeyJZPRMEFVFAXNCP-UHFFFAOYSA-N
MW522.81 g/mol
LogP9.04
Rot. Bonds30

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

7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal (PubChem CID 162350270) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal.

Molecular Properties

Compound Name7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal
PubChem CID162350270
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Name7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCCCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCCC
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-17-23-29-35-31(25-19-13-15-21-27-33)37-32(26-20-14-16-22-28-34)36-30-24-18-12-10-8-6-4-2/h19-20,25-28,31-32H,3-18,21-24,29-30H2,1-2H3
InChIKeyJZPRMEFVFAXNCP-UHFFFAOYSA-N
XLogP9.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 59.04
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-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal?
The IUPAC name of 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal (CID 162350270) is 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal.
What is the SMILES notation for 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal?
The canonical SMILES for 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal is CCCCCCCCCOC(C=CCCCC=O)OC(C=CCCCC=O)OCCCCCCCCC.
What is the InChIKey of 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal?
The InChIKey is JZPRMEFVFAXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O5/c1-3-5-7-9-11-17-23-29-35-31(25-19-13-15-21-27-33)37-32(26-20-14-16-22-28-34)36-30-24-18-12-10-8-6-4-2/h19-20,25-28,31-32H,3-18,21-24,29-30H2,1-2H3.
What are the key properties of 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal?
7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal has a molecular weight of 522.81 g/mol, XLogP of 9.04, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nonoxy-7-(1-nonoxy-7-oxohept-2-enoxy)hept-5-enal is sourced from PubChem (CID 162350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).