4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C12H19F3O4 — CID 91732344

IUPAC4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-4-9(5-2)19-11(17)7-6-10(16)18-8(3)12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyAGZAFEUKLZXKMX-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.99
Rot. Bonds7

About 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732344) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732344
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-4-9(5-2)19-11(17)7-6-10(16)18-8(3)12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyAGZAFEUKLZXKMX-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisopropyl succinate
CID 70213
Butanedioic acid, 2,2,3,3-tetrafluoro-, 1,4-diethyl ester
CID 67834
Di-sec-butyl succinate
CID 94181
Succinic acid, di(2,2,3,3,4,4,5,5-octafluoropentyl) ester
CID 22373366
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethoxyethyl ester
CID 91696135
Succinic acid, hept-2-yl 2-fluoroethyl ester
CID 91719378
Succinic acid, 2-methylhex-3-yl 2,2,2-trifluoroethyl ester
CID 91727985
Succinic acid, hexyl 2,2,2-trifluoroethyl ester
CID 91728114
Succinic acid, 1,1,1-trifluoroprop-2-yl neopentyl ester
CID 91732290
Succinic acid, 3-methylbutyl 1,1,1-trifluoro-2-propyl ester
CID 91732297
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-ethoxyethyl ester
CID 91732301
Succinic acid, 2-pentyl 1,1,1-trifluoro-2-propyl ester
CID 91732343

Frequently Asked Questions

What is the IUPAC name of 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732344) is 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is AGZAFEUKLZXKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-9(5-2)19-11(17)7-6-10(16)18-8(3)12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-pentan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).