methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate

C14H23FO2 — CID 165483702

IUPACmethyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23FO2/c1-10-6-13(3,4)9-14(7-10,11(2)15)8-12(16)17-5/h10H,2,6-9H2,1,3-5H3
InChIKeyDYQQCZHOUXKFGR-UHFFFAOYSA-N
MW242.33 g/mol
LogP3.87
Rot. Bonds3

About methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate

methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate (PubChem CID 165483702) has the molecular formula C14H23FO2 and a molecular weight of 242.33 g/mol. Its IUPAC name is methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate
PubChem CID165483702
Molecular FormulaC14H23FO2
Molecular Weight242.33 g/mol
Exact Mass242.17
IUPAC Namemethyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23FO2/c1-10-6-13(3,4)9-14(7-10,11(2)15)8-12(16)17-5/h10H,2,6-9H2,1,3-5H3
InChIKeyDYQQCZHOUXKFGR-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate (CID 165483702) is methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate is C=C(F)C1(CC(=O)OC)CC(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate?
The InChIKey is DYQQCZHOUXKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2/c1-10-6-13(3,4)9-14(7-10,11(2)15)8-12(16)17-5/h10H,2,6-9H2,1,3-5H3.
What are the key properties of methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate?
methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate has a molecular weight of 242.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 165483702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).