8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal

C24H42O5 — CID 162350283

IUPAC8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal
SMILESCCCCOC(C=CCCCCC=O)OC(C=CCCCCC=O)OCCCC
InChIInChI=1S/C24H42O5/c1-3-5-21-27-23(17-13-9-7-11-15-19-25)29-24(28-22-6-4-2)18-14-10-8-12-16-20-26/h13-14,17-20,23-24H,3-12,15-16,21-22H2,1-2H3
InChIKeyJFVMVCJCTNDMLH-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.92
Rot. Bonds22

About 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal

8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal (PubChem CID 162350283) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal.

Molecular Properties

Compound Name8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal
PubChem CID162350283
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal
SMILESCCCCOC(C=CCCCCC=O)OC(C=CCCCCC=O)OCCCC
InChIInChI=1S/C24H42O5/c1-3-5-21-27-23(17-13-9-7-11-15-19-25)29-24(28-22-6-4-2)18-14-10-8-12-16-20-26/h13-14,17-20,23-24H,3-12,15-16,21-22H2,1-2H3
InChIKeyJFVMVCJCTNDMLH-UHFFFAOYSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.92
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 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal?
The IUPAC name of 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal (CID 162350283) is 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal.
What is the SMILES notation for 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal?
The canonical SMILES for 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal is CCCCOC(C=CCCCCC=O)OC(C=CCCCCC=O)OCCCC.
What is the InChIKey of 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal?
The InChIKey is JFVMVCJCTNDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-3-5-21-27-23(17-13-9-7-11-15-19-25)29-24(28-22-6-4-2)18-14-10-8-12-16-20-26/h13-14,17-20,23-24H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal?
8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal has a molecular weight of 410.60 g/mol, XLogP of 5.92, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-8-(1-butoxy-8-oxooct-2-enoxy)oct-6-enal is sourced from PubChem (CID 162350283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).