acetyl acetate;(2-fluorophenyl) acetate

C12H13FO5 — CID 158232558

IUPACacetyl acetate;(2-fluorophenyl) acetate
SMILESCC(=O)OC(C)=O.CC(=O)Oc1ccccc1F
InChIInChI=1S/C8H7FO2.C4H6O3/c1-6(10)11-8-5-3-2-4-7(8)9;1-3(5)7-4(2)6/h2-5H,1H3;1-2H3
InChIKeyGEODVUQOTZSTDM-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.85
Rot. Bonds1

About acetyl acetate;(2-fluorophenyl) acetate

acetyl acetate;(2-fluorophenyl) acetate (PubChem CID 158232558) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is acetyl acetate;(2-fluorophenyl) acetate.

Molecular Properties

Compound Nameacetyl acetate;(2-fluorophenyl) acetate
PubChem CID158232558
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Nameacetyl acetate;(2-fluorophenyl) acetate
SMILESCC(=O)OC(C)=O.CC(=O)Oc1ccccc1F
InChIInChI=1S/C8H7FO2.C4H6O3/c1-6(10)11-8-5-3-2-4-7(8)9;1-3(5)7-4(2)6/h2-5H,1H3;1-2H3
InChIKeyGEODVUQOTZSTDM-UHFFFAOYSA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl) 2-oxopropanoate
CID 54044054
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
[2-(2-fluorophenyl)sulfanylphenyl] acetate
CID 20513500
(2-fluorophenyl) 2-hydroxy-2-methylpropanoate
CID 117051075
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
(2-fluorophenyl) N-ethyl-N-methylcarbamate
CID 171662509
triphenylen-1-yl acetate
CID 87276472
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
bis(2-fluorophenyl) hexanedioate
CID 91704928
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
(2-fluorophenyl) N-ethylcarbamate
CID 127543525
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 135391526

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(2-fluorophenyl) acetate?
The IUPAC name of acetyl acetate;(2-fluorophenyl) acetate (CID 158232558) is acetyl acetate;(2-fluorophenyl) acetate.
What is the SMILES notation for acetyl acetate;(2-fluorophenyl) acetate?
The canonical SMILES for acetyl acetate;(2-fluorophenyl) acetate is CC(=O)OC(C)=O.CC(=O)Oc1ccccc1F.
What is the InChIKey of acetyl acetate;(2-fluorophenyl) acetate?
The InChIKey is GEODVUQOTZSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2.C4H6O3/c1-6(10)11-8-5-3-2-4-7(8)9;1-3(5)7-4(2)6/h2-5H,1H3;1-2H3.
What are the key properties of acetyl acetate;(2-fluorophenyl) acetate?
acetyl acetate;(2-fluorophenyl) acetate has a molecular weight of 256.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(2-fluorophenyl) acetate is sourced from PubChem (CID 158232558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).