methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate

C12H21FO2 — CID 20759597

IUPACmethyl 4-(4-fluorocyclohexyl)-3-methylbutanoate
SMILESCOC(=O)CC(C)CC1CCC(F)CC1
InChIInChI=1S/C12H21FO2/c1-9(8-12(14)15-2)7-10-3-5-11(13)6-4-10/h9-11H,3-8H2,1-2H3
InChIKeyMWZFFGOGUVASIE-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.10
Rot. Bonds4

About methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate

methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate (PubChem CID 20759597) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorocyclohexyl)-3-methylbutanoate
PubChem CID20759597
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Namemethyl 4-(4-fluorocyclohexyl)-3-methylbutanoate
SMILESCOC(=O)CC(C)CC1CCC(F)CC1
InChIInChI=1S/C12H21FO2/c1-9(8-12(14)15-2)7-10-3-5-11(13)6-4-10/h9-11H,3-8H2,1-2H3
InChIKeyMWZFFGOGUVASIE-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CID 170993
Ethyl 2-cyclohexylpropionate
CID 160641
Methyl 3-methylcyclohexanecarboxylate
CID 21259590
Methyl 12-methyltetradecanoate
CID 21206
Methyl 14-methylhexadecanoate
CID 520159
Methyl 12-methyltridecanoate
CID 21204
Methyl 16-methyloctadecanoate
CID 520158

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate?
The IUPAC name of methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate (CID 20759597) is methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate.
What is the SMILES notation for methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate?
The canonical SMILES for methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate is COC(=O)CC(C)CC1CCC(F)CC1.
What is the InChIKey of methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate?
The InChIKey is MWZFFGOGUVASIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-9(8-12(14)15-2)7-10-3-5-11(13)6-4-10/h9-11H,3-8H2,1-2H3.
What are the key properties of methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate?
methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate has a molecular weight of 216.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorocyclohexyl)-3-methylbutanoate is sourced from PubChem (CID 20759597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).