(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate

C19H21F3O5 — CID 6917394

IUPAC(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
SMILESCCCCCCCC1=CC2=CC(=O)C(C)(OC(=O)C(F)(F)F)C(=O)C2=CO1
InChIInChI=1S/C19H21F3O5/c1-3-4-5-6-7-8-13-9-12-10-15(23)18(2,16(24)14(12)11-26-13)27-17(25)19(20,21)22/h9-11H,3-8H2,1-2H3
InChIKeyLIXKRTCVTQTWTO-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.09
Rot. Bonds7

About (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate

(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate (PubChem CID 6917394) has the molecular formula C19H21F3O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
PubChem CID6917394
Molecular FormulaC19H21F3O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
SMILESCCCCCCCC1=CC2=CC(=O)C(C)(OC(=O)C(F)(F)F)C(=O)C2=CO1
InChIInChI=1S/C19H21F3O5/c1-3-4-5-6-7-8-13-9-12-10-15(23)18(2,16(24)14(12)11-26-13)27-17(25)19(20,21)22/h9-11H,3-8H2,1-2H3
InChIKeyLIXKRTCVTQTWTO-UHFFFAOYSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
CID 163184243
3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate
CID 16680641
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate
CID 11108649
[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
CID 16680643
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
2-heptadecyloxirene
CID 91445376
[3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
CID 15726672
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
CID 102115575
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
tricosyl 2,2,2-trifluoroacetate
CID 14574257
octyl 2,2,2-trifluoroacetate
CID 520219
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113

Frequently Asked Questions

What is the IUPAC name of (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate (CID 6917394) is (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate is CCCCCCCC1=CC2=CC(=O)C(C)(OC(=O)C(F)(F)F)C(=O)C2=CO1.
What is the InChIKey of (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate?
The InChIKey is LIXKRTCVTQTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O5/c1-3-4-5-6-7-8-13-9-12-10-15(23)18(2,16(24)14(12)11-26-13)27-17(25)19(20,21)22/h9-11H,3-8H2,1-2H3.
What are the key properties of (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate?
(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate has a molecular weight of 386.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 6917394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).