4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione

C16H30N2O2 — CID 11335055

IUPAC4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione
SMILESCCC(C)CC1CC(=O)NC(CC(C)CC)CC(=O)N1
InChIInChI=1S/C16H30N2O2/c1-5-11(3)7-13-9-15(19)18-14(8-12(4)6-2)10-16(20)17-13/h11-14H,5-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKUBABWPRKPIFQS-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.62
Rot. Bonds6

About 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione

4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione (PubChem CID 11335055) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione.

Molecular Properties

Compound Name4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione
PubChem CID11335055
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione
SMILESCCC(C)CC1CC(=O)NC(CC(C)CC)CC(=O)N1
InChIInChI=1S/C16H30N2O2/c1-5-11(3)7-13-9-15(19)18-14(8-12(4)6-2)10-16(20)17-13/h11-14H,5-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKUBABWPRKPIFQS-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione?
The IUPAC name of 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione (CID 11335055) is 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione.
What is the SMILES notation for 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione?
The canonical SMILES for 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione is CCC(C)CC1CC(=O)NC(CC(C)CC)CC(=O)N1.
What is the InChIKey of 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione?
The InChIKey is KUBABWPRKPIFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-11(3)7-13-9-15(19)18-14(8-12(4)6-2)10-16(20)17-13/h11-14H,5-10H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione?
4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione has a molecular weight of 282.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-methylbutyl)-1,5-diazocane-2,6-dione is sourced from PubChem (CID 11335055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).