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

C12H19F3O4 — CID 91732370

IUPAC1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-7(2)8(3)18-10(16)5-6-11(17)19-9(4)12(13,14)15/h7-9H,5-6H2,1-4H3
InChIKeyHGCNFDUVWFSBAI-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds6

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

1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732370) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732370
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-7(2)8(3)18-10(16)5-6-11(17)19-9(4)12(13,14)15/h7-9H,5-6H2,1-4H3
InChIKeyHGCNFDUVWFSBAI-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisopentyl succinate
CID 69956
Ethyl isopentyl succinate
CID 119794
Diethyl methylsuccinate
CID 107321
Butanedioic acid, methyl-, bis(1-methylpropyl) ester
CID 575332
Dibutyl 2-methylbutanedioate
CID 575559
Diisopropyl 2-methylbutanedioate
CID 12598770
Methyl-butanedioic acid dipropyl ester
CID 13835283
Succinic acid, butyl 3-methylbutyl ester
CID 91701809
Succinic acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693641
2-Methyl-1,4-butanediol, bis(heptafluorobutyrate)
CID 91694758
Succinic acid, 2-methylhex-3-yl 2,2,2-trifluoroethyl ester
CID 91727985
Succinic acid, 1,1,1-trifluoroprop-2-yl neopentyl ester
CID 91732290

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732370) is 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(C)C(C)OC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is HGCNFDUVWFSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-7(2)8(3)18-10(16)5-6-11(17)19-9(4)12(13,14)15/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutan-2-yl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).