5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate

C14H23FO4 — CID 91723673

IUPAC5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCCF
InChIInChI=1S/C14H23FO4/c15-9-10-18-13(16)7-4-8-14(17)19-11-12-5-2-1-3-6-12/h12H,1-11H2
InChIKeyCHIFWLVFZDHEHC-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.79
Rot. Bonds8

About 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate

5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate (PubChem CID 91723673) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate
PubChem CID91723673
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Name5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCCF
InChIInChI=1S/C14H23FO4/c15-9-10-18-13(16)7-4-8-14(17)19-11-12-5-2-1-3-6-12/h12H,1-11H2
InChIKeyCHIFWLVFZDHEHC-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate (CID 91723673) is 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate is O=C(CCCC(=O)OCC1CCCCC1)OCCF.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate?
The InChIKey is CHIFWLVFZDHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO4/c15-9-10-18-13(16)7-4-8-14(17)19-11-12-5-2-1-3-6-12/h12H,1-11H2.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate?
5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate has a molecular weight of 274.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) pentanedioate is sourced from PubChem (CID 91723673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).