acetic acid;2-methylpiperidin-4-one

C8H15NO3 — CID 66684542

IUPACacetic acid;2-methylpiperidin-4-one
SMILESCC(=O)O.CC1CC(=O)CCN1
InChIInChI=1S/C6H11NO.C2H4O2/c1-5-4-6(8)2-3-7-5;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyPNNYMZXLAXMKNO-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.42
Rot. Bonds

About acetic acid;2-methylpiperidin-4-one

acetic acid;2-methylpiperidin-4-one (PubChem CID 66684542) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is acetic acid;2-methylpiperidin-4-one.

Molecular Properties

Compound Nameacetic acid;2-methylpiperidin-4-one
PubChem CID66684542
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameacetic acid;2-methylpiperidin-4-one
SMILESCC(=O)O.CC1CC(=O)CCN1
InChIInChI=1S/C6H11NO.C2H4O2/c1-5-4-6(8)2-3-7-5;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyPNNYMZXLAXMKNO-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylpiperidin-4-one?
The IUPAC name of acetic acid;2-methylpiperidin-4-one (CID 66684542) is acetic acid;2-methylpiperidin-4-one.
What is the SMILES notation for acetic acid;2-methylpiperidin-4-one?
The canonical SMILES for acetic acid;2-methylpiperidin-4-one is CC(=O)O.CC1CC(=O)CCN1.
What is the InChIKey of acetic acid;2-methylpiperidin-4-one?
The InChIKey is PNNYMZXLAXMKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C2H4O2/c1-5-4-6(8)2-3-7-5;1-2(3)4/h5,7H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylpiperidin-4-one?
acetic acid;2-methylpiperidin-4-one has a molecular weight of 173.21 g/mol, XLogP of 0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylpiperidin-4-one is sourced from PubChem (CID 66684542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).