methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate

C14H21FO2 — CID 71098397

IUPACmethyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCOC(=O)C(C)C1=CCC(CC(C)(C)F)C=C1
InChIInChI=1S/C14H21FO2/c1-10(13(16)17-4)12-7-5-11(6-8-12)9-14(2,3)15/h5,7-8,10-11H,6,9H2,1-4H3
InChIKeyGTPPTXZMTWSSJD-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate

methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 71098397) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate
PubChem CID71098397
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate
SMILESCOC(=O)C(C)C1=CCC(CC(C)(C)F)C=C1
InChIInChI=1S/C14H21FO2/c1-10(13(16)17-4)12-7-5-11(6-8-12)9-14(2,3)15/h5,7-8,10-11H,6,9H2,1-4H3
InChIKeyGTPPTXZMTWSSJD-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate?
The IUPAC name of methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate (CID 71098397) is methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate is COC(=O)C(C)C1=CCC(CC(C)(C)F)C=C1.
What is the InChIKey of methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate?
The InChIKey is GTPPTXZMTWSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-10(13(16)17-4)12-7-5-11(6-8-12)9-14(2,3)15/h5,7-8,10-11H,6,9H2,1-4H3.
What are the key properties of methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate?
methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 240.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 71098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).