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

C16H25F3O4 — CID 91697759

IUPAC1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-12(16(17,18)19)23-15(21)9-5-8-14(20)22-11-10-13-6-3-2-4-7-13/h12-13H,2-11H2,1H3
InChIKeyXQZKEAUJMCIKER-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.16
Rot. Bonds8

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

1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91697759) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91697759
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-12(16(17,18)19)23-15(21)9-5-8-14(20)22-11-10-13-6-3-2-4-7-13/h12-13H,2-11H2,1H3
InChIKeyXQZKEAUJMCIKER-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91697759) is 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCCC1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is XQZKEAUJMCIKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-12(16(17,18)19)23-15(21)9-5-8-14(20)22-11-10-13-6-3-2-4-7-13/h12-13H,2-11H2,1H3.
What are the key properties of 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 338.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91697759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).