methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate

C8H12F3NO3 — CID 154735441

IUPACmethyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate
SMILESCOC(=O)CCCCC(=NO)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-15-7(13)5-3-2-4-6(12-14)8(9,10)11/h14H,2-5H2,1H3
InChIKeyBBBUZANKVPQBFU-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.11
Rot. Bonds5

About methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate

methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate (PubChem CID 154735441) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate.

Molecular Properties

Compound Namemethyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate
PubChem CID154735441
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate
SMILESCOC(=O)CCCCC(=NO)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-15-7(13)5-3-2-4-6(12-14)8(9,10)11/h14H,2-5H2,1H3
InChIKeyBBBUZANKVPQBFU-UHFFFAOYSA-N
XLogP2.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 18-fluorooctadecanoate
CID 10034
dimethyl 9-oxooctadecanedioate
CID 544455

Frequently Asked Questions

What is the IUPAC name of methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate?
The IUPAC name of methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate (CID 154735441) is methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate.
What is the SMILES notation for methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate?
The canonical SMILES for methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate is COC(=O)CCCCC(=NO)C(F)(F)F.
What is the InChIKey of methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate?
The InChIKey is BBBUZANKVPQBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-15-7(13)5-3-2-4-6(12-14)8(9,10)11/h14H,2-5H2,1H3.
What are the key properties of methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate?
methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate has a molecular weight of 227.18 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7,7-trifluoro-6-hydroxyiminoheptanoate is sourced from PubChem (CID 154735441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).