4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one

C13H23NO2 — CID 122204095

IUPAC4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one
SMILESCCCCC(=O)C1C(=O)N(C(C)C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-6-7-8-10(15)11-12(16)14(9(2)3)13(11,4)5/h9,11H,6-8H2,1-5H3
InChIKeyHXSUHTOKGJVOFZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds5

About 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one

4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one (PubChem CID 122204095) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one
PubChem CID122204095
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one
SMILESCCCCC(=O)C1C(=O)N(C(C)C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-6-7-8-10(15)11-12(16)14(9(2)3)13(11,4)5/h9,11H,6-8H2,1-5H3
InChIKeyHXSUHTOKGJVOFZ-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one?
The IUPAC name of 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one (CID 122204095) is 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one is CCCCC(=O)C1C(=O)N(C(C)C)C1(C)C.
What is the InChIKey of 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one?
The InChIKey is HXSUHTOKGJVOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-7-8-10(15)11-12(16)14(9(2)3)13(11,4)5/h9,11H,6-8H2,1-5H3.
What are the key properties of 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one?
4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one has a molecular weight of 225.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-pentanoyl-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 122204095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).