4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate

C15H25F3O4 — CID 91693641

IUPAC4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C15H25F3O4/c1-10(8-14(3,4)5)9-21-12(19)6-7-13(20)22-11(2)15(16,17)18/h10-11H,6-9H2,1-5H3
InChIKeyLKFDDPTVCISPQJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.88
Rot. Bonds7

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

4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91693641) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91693641
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C15H25F3O4/c1-10(8-14(3,4)5)9-21-12(19)6-7-13(20)22-11(2)15(16,17)18/h10-11H,6-9H2,1-5H3
InChIKeyLKFDDPTVCISPQJ-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Succinic acid, 2,2,3,3-tetrafluoropropyl 2,4,4-trimethylpentyl ester
CID 91693659
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethylpentyl ester
CID 91693703
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
Succinic acid, 3-methylbutyl 1,1,1-trifluoro-2-propyl ester
CID 91732297
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpentyl ester
CID 91732364
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylbutyl ester
CID 91732369
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-2-yl ester
CID 91732370
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-ethylbutyl ester
CID 91732372
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylpentyl ester
CID 91732373
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpent-3-yl ester
CID 91732375
Succinic acid, 1,1,1-trifluoroprop-2-yl 4-methylpent-2-yl ester
CID 91732376

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate (CID 91693641) is 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate is CC(COC(=O)CCC(=O)OC(C)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is LKFDDPTVCISPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-10(8-14(3,4)5)9-21-12(19)6-7-13(20)22-11(2)15(16,17)18/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 326.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91693641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).