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

C18H28F4O4 — CID 91736440

IUPAC5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C18H28F4O4/c1-17(2,3)12-7-9-13(10-8-12)26-15(24)6-4-5-14(23)25-11-18(21,22)16(19)20/h12-13,16H,4-11H2,1-3H3
InChIKeyCJYVEPOSAOZKAN-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.75
Rot. Bonds8

About 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736440) has the molecular formula C18H28F4O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736440
Molecular FormulaC18H28F4O4
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C18H28F4O4/c1-17(2,3)12-7-9-13(10-8-12)26-15(24)6-4-5-14(23)25-11-18(21,22)16(19)20/h12-13,16H,4-11H2,1-3H3
InChIKeyCJYVEPOSAOZKAN-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-tert-butylcyclohexyl ester
CID 91693377
Glutaric acid, 1,1,1-trifluoroprop-2-yl trans-4-tert-butylcyclohexyl ester
CID 91693449
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693704
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693710
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, 3,4-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91704563
Glutaric acid, 3,4-dimethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91704565
Glutaric acid, 3,4-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704672
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, 2-ethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91734312

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736440) is 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1.
What is the InChIKey of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is CJYVEPOSAOZKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4O4/c1-17(2,3)12-7-9-13(10-8-12)26-15(24)6-4-5-14(23)25-11-18(21,22)16(19)20/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 384.41 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).