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

C12H21FO4 — CID 91723682

IUPAC1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCCF
InChIInChI=1S/C12H21FO4/c1-9(2)10(3)17-12(15)6-4-5-11(14)16-8-7-13/h9-10H,4-8H2,1-3H3
InChIKeyHXPOGEMLMJBKNG-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.26
Rot. Bonds8

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

1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91723682) has the molecular formula C12H21FO4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91723682
Molecular FormulaC12H21FO4
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCCF
InChIInChI=1S/C12H21FO4/c1-9(2)10(3)17-12(15)6-4-5-11(14)16-8-7-13/h9-10H,4-8H2,1-3H3
InChIKeyHXPOGEMLMJBKNG-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
2-fluoroethyl 6-bromohexanoate
CID 9846
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
2-fluoroethyl 5-ethyl-8-methyldecanoate
CID 89091736
5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate
CID 59340001

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91723682) is 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)OCCF.
What is the InChIKey of 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is HXPOGEMLMJBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO4/c1-9(2)10(3)17-12(15)6-4-5-11(14)16-8-7-13/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 248.29 g/mol, XLogP of 2.26, 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-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).