3-ethyl-3-(3-methylbutyl)oxetan-2-one

C10H18O2 — CID 21430206

IUPAC3-ethyl-3-(3-methylbutyl)oxetan-2-one
SMILESCCC1(CCC(C)C)COC1=O
InChIInChI=1S/C10H18O2/c1-4-10(6-5-8(2)3)7-12-9(10)11/h8H,4-7H2,1-3H3
InChIKeyGJHNNTSNHRQECF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds4

About 3-ethyl-3-(3-methylbutyl)oxetan-2-one

3-ethyl-3-(3-methylbutyl)oxetan-2-one (PubChem CID 21430206) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethyl-3-(3-methylbutyl)oxetan-2-one.

Molecular Properties

Compound Name3-ethyl-3-(3-methylbutyl)oxetan-2-one
PubChem CID21430206
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-ethyl-3-(3-methylbutyl)oxetan-2-one
SMILESCCC1(CCC(C)C)COC1=O
InChIInChI=1S/C10H18O2/c1-4-10(6-5-8(2)3)7-12-9(10)11/h8H,4-7H2,1-3H3
InChIKeyGJHNNTSNHRQECF-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-3-(3-methylbutyl)oxetan-2-one?
The IUPAC name of 3-ethyl-3-(3-methylbutyl)oxetan-2-one (CID 21430206) is 3-ethyl-3-(3-methylbutyl)oxetan-2-one.
What is the SMILES notation for 3-ethyl-3-(3-methylbutyl)oxetan-2-one?
The canonical SMILES for 3-ethyl-3-(3-methylbutyl)oxetan-2-one is CCC1(CCC(C)C)COC1=O.
What is the InChIKey of 3-ethyl-3-(3-methylbutyl)oxetan-2-one?
The InChIKey is GJHNNTSNHRQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-10(6-5-8(2)3)7-12-9(10)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-3-(3-methylbutyl)oxetan-2-one?
3-ethyl-3-(3-methylbutyl)oxetan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(3-methylbutyl)oxetan-2-one is sourced from PubChem (CID 21430206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).