methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate

C13H17FO3 — CID 147523607

IUPACmethyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1=CC=C(F)CC1C
InChIInChI=1S/C13H17FO3/c1-9-8-10(14)6-7-11(9)12(15)4-3-5-13(16)17-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFLQPMQLWYJZKNM-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.72
Rot. Bonds5

About methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate

methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate (PubChem CID 147523607) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate
PubChem CID147523607
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1=CC=C(F)CC1C
InChIInChI=1S/C13H17FO3/c1-9-8-10(14)6-7-11(9)12(15)4-3-5-13(16)17-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFLQPMQLWYJZKNM-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate (CID 147523607) is methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate is COC(=O)CCCC(=O)C1=CC=C(F)CC1C.
What is the InChIKey of methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate?
The InChIKey is FLQPMQLWYJZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9-8-10(14)6-7-11(9)12(15)4-3-5-13(16)17-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate?
methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate has a molecular weight of 240.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate is sourced from PubChem (CID 147523607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).