1-(2,2,2-trifluoroethoxy)dec-9-en-3-one

C12H19F3O2 — CID 107008427

IUPAC1-(2,2,2-trifluoroethoxy)dec-9-en-3-one
SMILESC=CCCCCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-11(16)8-9-17-10-12(13,14)15/h2H,1,3-10H2
InChIKeyXNRCRHBIPBTNAJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.66
Rot. Bonds10

About 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one

1-(2,2,2-trifluoroethoxy)dec-9-en-3-one (PubChem CID 107008427) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)dec-9-en-3-one
PubChem CID107008427
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1-(2,2,2-trifluoroethoxy)dec-9-en-3-one
SMILESC=CCCCCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-11(16)8-9-17-10-12(13,14)15/h2H,1,3-10H2
InChIKeyXNRCRHBIPBTNAJ-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl Undec-10-enoate
CID 11482501
2,2-Difluoro-non-8-enoic acid ethyl ester
CID 10443444
4,4-Difluoro-3-octoxydodec-1-en-5-one
CID 19992605
4,4-Difluoro-3-octoxyhenicos-1-en-5-one
CID 19992613
2,2,2-Trifluoroethyl tridec-12-enoate
CID 86660266
1,2,2-Trifluoroethyl undec-10-enoate
CID 87373587
1,3,3,3-Tetrafluoropropyl undec-10-enoate
CID 141514246
Ethyl 2,2-difluoro-3-oxotridec-12-enoate
CID 85734612
2,2,2-Trifluoroethyl non-8-enoate
CID 85862581
1,1,1,3,3,3-Hexafluoropropan-2-yl non-8-enoate
CID 85862586
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
1-(2,2,2-Trifluoroethoxy)oct-7-en-3-one
CID 103146988

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one (CID 107008427) is 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one is C=CCCCCCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one?
The InChIKey is XNRCRHBIPBTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-11(16)8-9-17-10-12(13,14)15/h2H,1,3-10H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one?
1-(2,2,2-trifluoroethoxy)dec-9-en-3-one has a molecular weight of 252.28 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)dec-9-en-3-one is sourced from PubChem (CID 107008427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).