1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C16H27F3O4 — CID 91734287

IUPAC1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-4-6-8-13(5-2)11-22-14(20)9-7-10-15(21)23-12(3)16(17,18)19/h12-13H,4-11H2,1-3H3
InChIKeyDMQFRJJCLIVKQQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.41
Rot. Bonds11

About 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734287) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734287
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-4-6-8-13(5-2)11-22-14(20)9-7-10-15(21)23-12(3)16(17,18)19/h12-13H,4-11H2,1-3H3
InChIKeyDMQFRJJCLIVKQQ-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) glutarate
CID 89482
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methyl-5-methoxypentyl ester
CID 91692302
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693653
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700611
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91700612
Glutaric acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700749
Glutaric acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700750

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734287) is 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is DMQFRJJCLIVKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-4-6-8-13(5-2)11-22-14(20)9-7-10-15(21)23-12(3)16(17,18)19/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 340.38 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).