methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate

C11H13FO4 — CID 123934601

IUPACmethyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(COC(C)=O)=CC1F
InChIInChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,9-10H,6H2,1-2H3
InChIKeyZSHDGGWZMKGCGO-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.17
Rot. Bonds3

About methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate

methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 123934601) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID123934601
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Namemethyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(COC(C)=O)=CC1F
InChIInChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,9-10H,6H2,1-2H3
InChIKeyZSHDGGWZMKGCGO-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate
CID 163020527
[(2Z,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate
CID 177429406
Ethyl 2-[4-(fluoromethylidene)cyclohexa-1,5-dien-1-yl]acetate
CID 54372500
Ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate
CID 67783464
Ethyl (2E)-4,4-difluoro-phenylbut-2-enoate
CID 86664311
[(Z,3S)-6-methylidenenon-4-en-3-yl] 3-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 89277441
Methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
CID 90248693
Ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate
CID 137487746
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
(2-Butanoyloxy-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl) butanoate
CID 152308596
(4,4-Difluorocyclohexa-1,5-dien-1-yl)methyl butanoate
CID 154178498
(2-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate
CID 166967522

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate (CID 123934601) is methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC(COC(C)=O)=CC1F.
What is the InChIKey of methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ZSHDGGWZMKGCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-7(13)16-6-8-3-4-9(10(12)5-8)11(14)15-2/h3-5,9-10H,6H2,1-2H3.
What are the key properties of methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate?
methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 228.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123934601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).