1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate

C13H23FO4 — CID 91723685

IUPAC1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCCF)C(C)C
InChIInChI=1S/C13H23FO4/c1-4-11(10(2)3)18-13(16)7-5-6-12(15)17-9-8-14/h10-11H,4-9H2,1-3H3
InChIKeyLAGOXVCCDCKUSW-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.65
Rot. Bonds9

About 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate

1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91723685) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91723685
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Name1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCCF)C(C)C
InChIInChI=1S/C13H23FO4/c1-4-11(10(2)3)18-13(16)7-5-6-12(15)17-9-8-14/h10-11H,4-9H2,1-3H3
InChIKeyLAGOXVCCDCKUSW-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91723685) is 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate is CCC(OC(=O)CCCC(=O)OCCF)C(C)C.
What is the InChIKey of 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is LAGOXVCCDCKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4/c1-4-11(10(2)3)18-13(16)7-5-6-12(15)17-9-8-14/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 262.32 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluoroethyl) 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).