cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine

C30H59NO2 — CID 175027248

IUPACcyclohexane-1,3-dione;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C1CCCC(=O)C1
InChIInChI=1S/C24H51N.C6H8O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;7-5-2-1-3-6(8)4-5/h4-24H2,1-3H3;1-4H2
InChIKeyCWCDILODURRZQQ-UHFFFAOYSA-N
MW465.81 g/mol
LogP9.07
Rot. Bonds21

About cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine

cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine (PubChem CID 175027248) has the molecular formula C30H59NO2 and a molecular weight of 465.81 g/mol. Its IUPAC name is cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine.

Molecular Properties

Compound Namecyclohexane-1,3-dione;N,N-dioctyloctan-1-amine
PubChem CID175027248
Molecular FormulaC30H59NO2
Molecular Weight465.81 g/mol
Exact Mass465.45
IUPAC Namecyclohexane-1,3-dione;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C1CCCC(=O)C1
InChIInChI=1S/C24H51N.C6H8O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;7-5-2-1-3-6(8)4-5/h4-24H2,1-3H3;1-4H2
InChIKeyCWCDILODURRZQQ-UHFFFAOYSA-N
XLogP9.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N-dioctyloctan-1-amine;silane
CID 174796791
cyclopentanone;heptane
CID 20975482
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine?
The IUPAC name of cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine (CID 175027248) is cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine.
What is the SMILES notation for cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine?
The canonical SMILES for cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=C1CCCC(=O)C1.
What is the InChIKey of cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine?
The InChIKey is CWCDILODURRZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C6H8O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;7-5-2-1-3-6(8)4-5/h4-24H2,1-3H3;1-4H2.
What are the key properties of cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine?
cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine has a molecular weight of 465.81 g/mol, XLogP of 9.07, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine is sourced from PubChem (CID 175027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).