3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione

C15H28N2O2 — CID 64964979

IUPAC3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione
SMILESCCCCCCC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C15H28N2O2/c1-5-6-7-8-9-12(2)17-11-10-13(18)16-15(3,4)14(17)19/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyJXEYIUFJCYLIFZ-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.47
Rot. Bonds6

About 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione

3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64964979) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64964979
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione
SMILESCCCCCCC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C15H28N2O2/c1-5-6-7-8-9-12(2)17-11-10-13(18)16-15(3,4)14(17)19/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyJXEYIUFJCYLIFZ-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione (CID 64964979) is 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione is CCCCCCC(C)N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is JXEYIUFJCYLIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-6-7-8-9-12(2)17-11-10-13(18)16-15(3,4)14(17)19/h12H,5-11H2,1-4H3,(H,16,18).
What are the key properties of 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).