5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal

C39H78Al2O2 — CID 88626283

IUPAC5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal
SMILESCCCCCCCCCC[Al](CCCCCCCCCC)C(CCCC=O)(C(C)=O)[Al](CCCCCC)CCCCCC
InChIInChI=1S/2C10H21.C7H10O2.2C6H13.2Al/c2*1-3-5-7-9-10-8-6-4-2;1-7(9)5-3-2-4-6-8;2*1-3-5-6-4-2;;/h2*1,3-10H2,2H3;6H,2-4H2,1H3;2*1,3-6H2,2H3;;
InChIKeyZQGQAMYHQOOLHO-UHFFFAOYSA-N
MW633.02 g/mol
LogP13.66
Rot. Bonds35

About 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal

5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal (PubChem CID 88626283) has the molecular formula C39H78Al2O2 and a molecular weight of 633.02 g/mol. Its IUPAC name is 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal.

Molecular Properties

Compound Name5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal
PubChem CID88626283
Molecular FormulaC39H78Al2O2
Molecular Weight633.02 g/mol
Exact Mass632.56
IUPAC Name5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal
SMILESCCCCCCCCCC[Al](CCCCCCCCCC)C(CCCC=O)(C(C)=O)[Al](CCCCCC)CCCCCC
InChIInChI=1S/2C10H21.C7H10O2.2C6H13.2Al/c2*1-3-5-7-9-10-8-6-4-2;1-7(9)5-3-2-4-6-8;2*1-3-5-6-4-2;;/h2*1,3-10H2,2H3;6H,2-4H2,1H3;2*1,3-6H2,2H3;;
InChIKeyZQGQAMYHQOOLHO-UHFFFAOYSA-N
XLogP13.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;dodecanal
CID 87947916
calcium;hydride;octanal
CID 173446851
decanal;decane
CID 157361056
acetamide;hexanal
CID 157359480
6,6-difluorododecanal
CID 143801183
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
ruthenium;tridecanal
CID 175429355
ethane-1,2-diol;heptanal
CID 87390438
9-oxotetradecanal
CID 13272684

Frequently Asked Questions

What is the IUPAC name of 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal?
The IUPAC name of 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal (CID 88626283) is 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal.
What is the SMILES notation for 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal?
The canonical SMILES for 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal is CCCCCCCCCC[Al](CCCCCCCCCC)C(CCCC=O)(C(C)=O)[Al](CCCCCC)CCCCCC.
What is the InChIKey of 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal?
The InChIKey is ZQGQAMYHQOOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21.C7H10O2.2C6H13.2Al/c2*1-3-5-7-9-10-8-6-4-2;1-7(9)5-3-2-4-6-8;2*1-3-5-6-4-2;;/h2*1,3-10H2,2H3;6H,2-4H2,1H3;2*1,3-6H2,2H3;;.
What are the key properties of 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal?
5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal has a molecular weight of 633.02 g/mol, XLogP of 13.66, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal is sourced from PubChem (CID 88626283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).