1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

C20H33F3O4 — CID 59002516

IUPAC1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C20H33F3O4/c1-7-18(6,16(25)26-14(3)20(21,22)23)13-17(4,5)15(24)27-19(8-2)11-9-10-12-19/h14H,7-13H2,1-6H3
InChIKeyCKBWXSFMNJWHBE-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.58
Rot. Bonds8

About 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59002516) has the molecular formula C20H33F3O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59002516
Molecular FormulaC20H33F3O4
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C20H33F3O4/c1-7-18(6,16(25)26-14(3)20(21,22)23)13-17(4,5)15(24)27-19(8-2)11-9-10-12-19/h14H,7-13H2,1-6H3
InChIKeyCKBWXSFMNJWHBE-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59002516) is 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC1(OC(=O)C(C)(C)CC(C)(CC)C(=O)OC(C)C(F)(F)F)CCCC1.
What is the InChIKey of 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is CKBWXSFMNJWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O4/c1-7-18(6,16(25)26-14(3)20(21,22)23)13-17(4,5)15(24)27-19(8-2)11-9-10-12-19/h14H,7-13H2,1-6H3.
What are the key properties of 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 394.47 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).