4,4-diethyl-3-methyloxetan-2-one

C8H14O2 — CID 10997137

IUPAC4,4-diethyl-3-methyloxetan-2-one
SMILESCCC1(CC)OC(=O)C1C
InChIInChI=1S/C8H14O2/c1-4-8(5-2)6(3)7(9)10-8/h6H,4-5H2,1-3H3
InChIKeyDMLZPCVGNQGUEE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.74
Rot. Bonds2

About 4,4-diethyl-3-methyloxetan-2-one

4,4-diethyl-3-methyloxetan-2-one (PubChem CID 10997137) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4,4-diethyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name4,4-diethyl-3-methyloxetan-2-one
PubChem CID10997137
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4,4-diethyl-3-methyloxetan-2-one
SMILESCCC1(CC)OC(=O)C1C
InChIInChI=1S/C8H14O2/c1-4-8(5-2)6(3)7(9)10-8/h6H,4-5H2,1-3H3
InChIKeyDMLZPCVGNQGUEE-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.74
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 4,4-diethyl-3-methyloxetan-2-one?
The IUPAC name of 4,4-diethyl-3-methyloxetan-2-one (CID 10997137) is 4,4-diethyl-3-methyloxetan-2-one.
What is the SMILES notation for 4,4-diethyl-3-methyloxetan-2-one?
The canonical SMILES for 4,4-diethyl-3-methyloxetan-2-one is CCC1(CC)OC(=O)C1C.
What is the InChIKey of 4,4-diethyl-3-methyloxetan-2-one?
The InChIKey is DMLZPCVGNQGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-8(5-2)6(3)7(9)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 4,4-diethyl-3-methyloxetan-2-one?
4,4-diethyl-3-methyloxetan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-3-methyloxetan-2-one is sourced from PubChem (CID 10997137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).