2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one

C11H13F5O3 — CID 140696343

IUPAC2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c1-6(2)7(17)3-4-18-8-5-19-9(8)10(12,13)11(14,15)16/h8-9H,1,3-5H2,2H3
InChIKeyNHIFONCBXKMHJX-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.50
Rot. Bonds6

About 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one

2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one (PubChem CID 140696343) has the molecular formula C11H13F5O3 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
PubChem CID140696343
Molecular FormulaC11H13F5O3
Molecular Weight288.21 g/mol
Exact Mass288.08
IUPAC Name2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c1-6(2)7(17)3-4-18-8-5-19-9(8)10(12,13)11(14,15)16/h8-9H,1,3-5H2,2H3
InChIKeyNHIFONCBXKMHJX-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482941
5-(2,2-Difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482953
3-Methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482957
2-Methyl-5-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482990
5-[2-(1,1,2,2,2-Pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482995
2-Methyl-4-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482998
2-Methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482999
2-Methyl-5-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
CID 118483004
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 103146762
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
5-(2-Ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482934
2-Methyl-5-(oxetan-3-yloxy)pent-1-en-3-one
CID 118482973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The IUPAC name of 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one (CID 140696343) is 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The canonical SMILES for 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one is C=C(C)C(=O)CCOC1COC1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The InChIKey is NHIFONCBXKMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O3/c1-6(2)7(17)3-4-18-8-5-19-9(8)10(12,13)11(14,15)16/h8-9H,1,3-5H2,2H3.
What are the key properties of 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one has a molecular weight of 288.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one is sourced from PubChem (CID 140696343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).