1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione

C31H49NO4 — CID 172835899

IUPAC1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
SMILESCCCCCCC(=O)CCC(=O)CCN(CCC(=O)CCC(=O)CCCCCC)Cc1ccccc1
InChIInChI=1S/C31H49NO4/c1-3-5-7-12-16-28(33)18-20-30(35)22-24-32(26-27-14-10-9-11-15-27)25-23-31(36)21-19-29(34)17-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-26H2,1-2H3
InChIKeyWDLATSDYOXYTGZ-UHFFFAOYSA-N
MW499.74 g/mol
LogP7.05
Rot. Bonds24

About 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione

1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione (PubChem CID 172835899) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione.

Molecular Properties

Compound Name1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
PubChem CID172835899
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Name1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
SMILESCCCCCCC(=O)CCC(=O)CCN(CCC(=O)CCC(=O)CCCCCC)Cc1ccccc1
InChIInChI=1S/C31H49NO4/c1-3-5-7-12-16-28(33)18-20-30(35)22-24-32(26-27-14-10-9-11-15-27)25-23-31(36)21-19-29(34)17-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-26H2,1-2H3
InChIKeyWDLATSDYOXYTGZ-UHFFFAOYSA-N
XLogP7.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione?
The IUPAC name of 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione (CID 172835899) is 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione.
What is the SMILES notation for 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione?
The canonical SMILES for 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione is CCCCCCC(=O)CCC(=O)CCN(CCC(=O)CCC(=O)CCCCCC)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione?
The InChIKey is WDLATSDYOXYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO4/c1-3-5-7-12-16-28(33)18-20-30(35)22-24-32(26-27-14-10-9-11-15-27)25-23-31(36)21-19-29(34)17-13-8-6-4-2/h9-11,14-15H,3-8,12-13,16-26H2,1-2H3.
What are the key properties of 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione?
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione has a molecular weight of 499.74 g/mol, XLogP of 7.05, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione is sourced from PubChem (CID 172835899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).