acetic acid;5,5-dimethylazocane-2,8-dione

C13H23NO6 — CID 175986885

IUPACacetic acid;5,5-dimethylazocane-2,8-dione
SMILESCC(=O)O.CC(=O)O.CC1(C)CCC(=O)NC(=O)CC1
InChIInChI=1S/C9H15NO2.2C2H4O2/c1-9(2)5-3-7(11)10-8(12)4-6-9;2*1-2(3)4/h3-6H2,1-2H3,(H,10,11,12);2*1H3,(H,3,4)
InChIKeyZUMVSLGCVGYZQT-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.41
Rot. Bonds

About acetic acid;5,5-dimethylazocane-2,8-dione

acetic acid;5,5-dimethylazocane-2,8-dione (PubChem CID 175986885) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is acetic acid;5,5-dimethylazocane-2,8-dione.

Molecular Properties

Compound Nameacetic acid;5,5-dimethylazocane-2,8-dione
PubChem CID175986885
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nameacetic acid;5,5-dimethylazocane-2,8-dione
SMILESCC(=O)O.CC(=O)O.CC1(C)CCC(=O)NC(=O)CC1
InChIInChI=1S/C9H15NO2.2C2H4O2/c1-9(2)5-3-7(11)10-8(12)4-6-9;2*1-2(3)4/h3-6H2,1-2H3,(H,10,11,12);2*1H3,(H,3,4)
InChIKeyZUMVSLGCVGYZQT-UHFFFAOYSA-N
XLogP1.41
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5,5-dimethylazocane-2,8-dione?
The IUPAC name of acetic acid;5,5-dimethylazocane-2,8-dione (CID 175986885) is acetic acid;5,5-dimethylazocane-2,8-dione.
What is the SMILES notation for acetic acid;5,5-dimethylazocane-2,8-dione?
The canonical SMILES for acetic acid;5,5-dimethylazocane-2,8-dione is CC(=O)O.CC(=O)O.CC1(C)CCC(=O)NC(=O)CC1.
What is the InChIKey of acetic acid;5,5-dimethylazocane-2,8-dione?
The InChIKey is ZUMVSLGCVGYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.2C2H4O2/c1-9(2)5-3-7(11)10-8(12)4-6-9;2*1-2(3)4/h3-6H2,1-2H3,(H,10,11,12);2*1H3,(H,3,4).
What are the key properties of acetic acid;5,5-dimethylazocane-2,8-dione?
acetic acid;5,5-dimethylazocane-2,8-dione has a molecular weight of 289.33 g/mol, XLogP of 1.41, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,5-dimethylazocane-2,8-dione is sourced from PubChem (CID 175986885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).