6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate

C12H17F3O4 — CID 156693697

IUPAC6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(O)C(F)(F)F)C(=O)OCCCCCC=O
InChIInChI=1S/C12H17F3O4/c1-9(8-10(17)12(13,14)15)11(18)19-7-5-3-2-4-6-16/h6,10,17H,1-5,7-8H2
InChIKeyVNMPXOIMJRRVLV-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.16
Rot. Bonds9

About 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate

6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate (PubChem CID 156693697) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
PubChem CID156693697
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(O)C(F)(F)F)C(=O)OCCCCCC=O
InChIInChI=1S/C12H17F3O4/c1-9(8-10(17)12(13,14)15)11(18)19-7-5-3-2-4-6-16/h6,10,17H,1-5,7-8H2
InChIKeyVNMPXOIMJRRVLV-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-2-methylidenepentanoyl)oxypropyl 4-hydroxy-2-methylidenepentanoate
CID 174299027
2-oxo-2-(4-oxobutoxy)acetic acid
CID 87706313
6-[2-(bromomethyl)prop-2-enoyloxy]hexyl 2-(bromomethyl)prop-2-enoate
CID 162492547
4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate
CID 176644616
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162
pentyl 4-hydroxy-2-methylidene-5-prop-2-enoyloxyhexanoate
CID 174792723
formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate
CID 161226502
magnesium bis(2-oxo-2-(4-oxobutoxy)acetate)
CID 87706312
[(Z)-tetradec-12-enyl] 2-fluoroprop-2-enoate
CID 171776219
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 165388741
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985

Frequently Asked Questions

What is the IUPAC name of 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The IUPAC name of 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate (CID 156693697) is 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate is C=C(CC(O)C(F)(F)F)C(=O)OCCCCCC=O.
What is the InChIKey of 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
The InChIKey is VNMPXOIMJRRVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-9(8-10(17)12(13,14)15)11(18)19-7-5-3-2-4-6-16/h6,10,17H,1-5,7-8H2.
What are the key properties of 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate?
6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate has a molecular weight of 282.26 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 156693697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).