ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one

C13H27NO2 — CID 177014986

IUPACethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one
SMILESCC.CC(C)N(C)CCCC1(C)CC(=O)O1
InChIInChI=1S/C11H21NO2.C2H6/c1-9(2)12(4)7-5-6-11(3)8-10(13)14-11;1-2/h9H,5-8H2,1-4H3;1-2H3
InChIKeyQYEYHNJRIHZTQD-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.84
Rot. Bonds5

About ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one

ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one (PubChem CID 177014986) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one.

Molecular Properties

Compound Nameethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one
PubChem CID177014986
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one
SMILESCC.CC(C)N(C)CCCC1(C)CC(=O)O1
InChIInChI=1S/C11H21NO2.C2H6/c1-9(2)12(4)7-5-6-11(3)8-10(13)14-11;1-2/h9H,5-8H2,1-4H3;1-2H3
InChIKeyQYEYHNJRIHZTQD-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one?
The IUPAC name of ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one (CID 177014986) is ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one.
What is the SMILES notation for ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one?
The canonical SMILES for ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one is CC.CC(C)N(C)CCCC1(C)CC(=O)O1.
What is the InChIKey of ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one?
The InChIKey is QYEYHNJRIHZTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C2H6/c1-9(2)12(4)7-5-6-11(3)8-10(13)14-11;1-2/h9H,5-8H2,1-4H3;1-2H3.
What are the key properties of ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one?
ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one has a molecular weight of 229.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-[3-[methyl(propan-2-yl)amino]propyl]oxetan-2-one is sourced from PubChem (CID 177014986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).