methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate

C12H19FO2 — CID 165483705

IUPACmethyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CCCC(C)C1
InChIInChI=1S/C12H19FO2/c1-9-5-4-6-12(7-9,10(2)13)8-11(14)15-3/h9H,2,4-8H2,1,3H3
InChIKeyKQAQRBIGHPFGGO-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.23
Rot. Bonds3

About methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate

methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate (PubChem CID 165483705) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate
PubChem CID165483705
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Namemethyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CCCC(C)C1
InChIInChI=1S/C12H19FO2/c1-9-5-4-6-12(7-9,10(2)13)8-11(14)15-3/h9H,2,4-8H2,1,3H3
InChIKeyKQAQRBIGHPFGGO-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.23
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-methylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate (CID 165483705) is methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate is C=C(F)C1(CC(=O)OC)CCCC(C)C1.
What is the InChIKey of methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate?
The InChIKey is KQAQRBIGHPFGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-9-5-4-6-12(7-9,10(2)13)8-11(14)15-3/h9H,2,4-8H2,1,3H3.
What are the key properties of methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate?
methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate has a molecular weight of 214.28 g/mol, XLogP of 3.23, 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-methylcyclohexyl]acetate is sourced from PubChem (CID 165483705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).