1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate

C12H19FO4 — CID 91694914

IUPAC1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCF
InChIInChI=1S/C12H19FO4/c1-10(2)6-8-16-11(14)4-3-5-12(15)17-9-7-13/h6H,3-5,7-9H2,1-2H3
InChIKeyMFKRYSSUOZZWSN-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.18
Rot. Bonds8

About 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694914) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694914
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCF
InChIInChI=1S/C12H19FO4/c1-10(2)6-8-16-11(14)4-3-5-12(15)17-9-7-13/h6H,3-5,7-9H2,1-2H3
InChIKeyMFKRYSSUOZZWSN-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91694914) is 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCCF.
What is the InChIKey of 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is MFKRYSSUOZZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4/c1-10(2)6-8-16-11(14)4-3-5-12(15)17-9-7-13/h6H,3-5,7-9H2,1-2H3.
What are the key properties of 1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-(2-fluoroethyl) 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 246.28 g/mol, XLogP of 2.18, 8 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-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).