acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate

C12H15FO5 — CID 147976056

IUPACacetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate
SMILESCOC1C=CC(CC(=O)OCOC(C)=O)=C(F)C1
InChIInChI=1S/C12H15FO5/c1-8(14)17-7-18-12(15)5-9-3-4-10(16-2)6-11(9)13/h3-4,10H,5-7H2,1-2H3
InChIKeyISHJPLZCVLEFMZ-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.64
Rot. Bonds5

About acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate

acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate (PubChem CID 147976056) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate
PubChem CID147976056
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Nameacetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate
SMILESCOC1C=CC(CC(=O)OCOC(C)=O)=C(F)C1
InChIInChI=1S/C12H15FO5/c1-8(14)17-7-18-12(15)5-9-3-4-10(16-2)6-11(9)13/h3-4,10H,5-7H2,1-2H3
InChIKeyISHJPLZCVLEFMZ-UHFFFAOYSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate
CID 89045331
Butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate
CID 153408341
Propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate
CID 175715528

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate?
The IUPAC name of acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate (CID 147976056) is acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate.
What is the SMILES notation for acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate?
The canonical SMILES for acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate is COC1C=CC(CC(=O)OCOC(C)=O)=C(F)C1.
What is the InChIKey of acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate?
The InChIKey is ISHJPLZCVLEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5/c1-8(14)17-7-18-12(15)5-9-3-4-10(16-2)6-11(9)13/h3-4,10H,5-7H2,1-2H3.
What are the key properties of acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate?
acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate has a molecular weight of 258.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate is sourced from PubChem (CID 147976056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).