4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C17H26F4O4 — CID 91734906

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C17H26F4O4/c1-16(2,3)11-4-6-12(7-5-11)25-14(23)9-8-13(22)24-10-17(20,21)15(18)19/h11-12,15H,4-10H2,1-3H3
InChIKeyWFRMIUSUUKQOJA-UHFFFAOYSA-N
MW370.38 g/mol
LogP4.36
Rot. Bonds7

About 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734906) has the molecular formula C17H26F4O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734906
Molecular FormulaC17H26F4O4
Molecular Weight370.38 g/mol
Exact Mass370.18
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C17H26F4O4/c1-16(2,3)11-4-6-12(7-5-11)25-14(23)9-8-13(22)24-10-17(20,21)15(18)19/h11-12,15H,4-10H2,1-3H3
InChIKeyWFRMIUSUUKQOJA-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734906) is 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)CC1.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is WFRMIUSUUKQOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4O4/c1-16(2,3)11-4-6-12(7-5-11)25-14(23)9-8-13(22)24-10-17(20,21)15(18)19/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 370.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).