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

C15H23F3O4 — CID 91700753

IUPAC1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h11-12H,2-10H2,1H3
InChIKeyJOXWETOHSVNYFC-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.77
Rot. Bonds7

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

1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91700753) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91700753
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h11-12H,2-10H2,1H3
InChIKeyJOXWETOHSVNYFC-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91700753) is 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCC1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is JOXWETOHSVNYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h11-12H,2-10H2,1H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 324.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91700753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).