2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one

C9H10F4O3 — CID 118482999

IUPAC2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1C(F)(F)OC1(F)F
InChIInChI=1S/C9H10F4O3/c1-5(2)6(14)3-4-15-7-8(10,11)16-9(7,12)13/h7H,1,3-4H2,2H3
InChIKeyHADMWZGMZLMYSE-UHFFFAOYSA-N
MW242.17 g/mol
LogP2.12
Rot. Bonds5

About 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one

2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one (PubChem CID 118482999) has the molecular formula C9H10F4O3 and a molecular weight of 242.17 g/mol. Its IUPAC name is 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
PubChem CID118482999
Molecular FormulaC9H10F4O3
Molecular Weight242.17 g/mol
Exact Mass242.06
IUPAC Name2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1C(F)(F)OC1(F)F
InChIInChI=1S/C9H10F4O3/c1-5(2)6(14)3-4-15-7-8(10,11)16-9(7,12)13/h7H,1,3-4H2,2H3
InChIKeyHADMWZGMZLMYSE-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one?
The IUPAC name of 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one (CID 118482999) is 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one is C=C(C)C(=O)CCOC1C(F)(F)OC1(F)F.
What is the InChIKey of 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one?
The InChIKey is HADMWZGMZLMYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O3/c1-5(2)6(14)3-4-15-7-8(10,11)16-9(7,12)13/h7H,1,3-4H2,2H3.
What are the key properties of 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one?
2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one has a molecular weight of 242.17 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one is sourced from PubChem (CID 118482999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).