2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal

C21H36O4 — CID 10831848

IUPAC2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal
SMILESCC(C)(C)C1CCC(=O)C(CC(C=O)CCCOC2CCCCO2)C1
InChIInChI=1S/C21H36O4/c1-21(2,3)18-9-10-19(23)17(14-18)13-16(15-22)7-6-12-25-20-8-4-5-11-24-20/h15-18,20H,4-14H2,1-3H3
InChIKeyGWQGSCJOXYMILW-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.55
Rot. Bonds8

About 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal

2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal (PubChem CID 10831848) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal
PubChem CID10831848
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal
SMILESCC(C)(C)C1CCC(=O)C(CC(C=O)CCCOC2CCCCO2)C1
InChIInChI=1S/C21H36O4/c1-21(2,3)18-9-10-19(23)17(14-18)13-16(15-22)7-6-12-25-20-8-4-5-11-24-20/h15-18,20H,4-14H2,1-3H3
InChIKeyGWQGSCJOXYMILW-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal?
The IUPAC name of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal (CID 10831848) is 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal.
What is the SMILES notation for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal?
The canonical SMILES for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal is CC(C)(C)C1CCC(=O)C(CC(C=O)CCCOC2CCCCO2)C1.
What is the InChIKey of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal?
The InChIKey is GWQGSCJOXYMILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-21(2,3)18-9-10-19(23)17(14-18)13-16(15-22)7-6-12-25-20-8-4-5-11-24-20/h15-18,20H,4-14H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal?
2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal has a molecular weight of 352.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]-5-(oxan-2-yloxy)pentanal is sourced from PubChem (CID 10831848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).