1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C17H27F3O4 — CID 91693377

IUPAC1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-11(17(18,19)20)23-14(21)9-10-15(22)24-13-7-5-12(6-8-13)16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyJTHYTTQHTREKJC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.41
Rot. Bonds5

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

1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91693377) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91693377
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-11(17(18,19)20)23-14(21)9-10-15(22)24-13-7-5-12(6-8-13)16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyJTHYTTQHTREKJC-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91693377) is 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is JTHYTTQHTREKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-11(17(18,19)20)23-14(21)9-10-15(22)24-13-7-5-12(6-8-13)16(2,3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 352.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-tert-butylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91693377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).