fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate

C11H19FO5 — CID 142637358

IUPACfluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate
SMILESCOC1CC(C)(C(=O)OF)CC(OC)C1OC
InChIInChI=1S/C11H19FO5/c1-11(10(13)17-12)5-7(14-2)9(16-4)8(6-11)15-3/h7-9H,5-6H2,1-4H3
InChIKeyXSBULPDEMUEMKF-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.26
Rot. Bonds4

About fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate

fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate (PubChem CID 142637358) has the molecular formula C11H19FO5 and a molecular weight of 250.27 g/mol. Its IUPAC name is fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namefluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate
PubChem CID142637358
Molecular FormulaC11H19FO5
Molecular Weight250.27 g/mol
Exact Mass250.12
IUPAC Namefluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate
SMILESCOC1CC(C)(C(=O)OF)CC(OC)C1OC
InChIInChI=1S/C11H19FO5/c1-11(10(13)17-12)5-7(14-2)9(16-4)8(6-11)15-3/h7-9H,5-6H2,1-4H3
InChIKeyXSBULPDEMUEMKF-UHFFFAOYSA-N
XLogP1.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
D-(-)-Quinic acid, tetramethyl ether, methyl ester
CID 91725778
Trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 54462913
3,4,5-Trimethoxycyclohexane-1-carboxylic acid
CID 18688040
Dimethyl 4,5,6-trimethoxycyclohexane-1,3-dicarboxylate
CID 23562285
3,4-Dimethoxycyclohexane-1-carboxylic acid
CID 54025124
(2,3-Diacetyloxy-5-formylcyclohexyl) acetate
CID 54457481
(1-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 59010831
(1-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
CID 59010856
2-Propan-2-yloxyethyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735615
(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid
CID 66784802
(1R,2S,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid
CID 67187349

Frequently Asked Questions

What is the IUPAC name of fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate (CID 142637358) is fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate is COC1CC(C)(C(=O)OF)CC(OC)C1OC.
What is the InChIKey of fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is XSBULPDEMUEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO5/c1-11(10(13)17-12)5-7(14-2)9(16-4)8(6-11)15-3/h7-9H,5-6H2,1-4H3.
What are the key properties of fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate?
fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3,4,5-trimethoxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 142637358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).