1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

C15H21F5O4 — CID 91700750

IUPAC1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C15H21F5O4/c16-14(17,15(18,19)20)10-24-13(22)8-4-7-12(21)23-9-11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyWKLSUJZIGJKSCL-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.02
Rot. Bonds8

About 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (PubChem CID 91700750) has the molecular formula C15H21F5O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
PubChem CID91700750
Molecular FormulaC15H21F5O4
Molecular Weight360.32 g/mol
Exact Mass360.14
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C15H21F5O4/c16-14(17,15(18,19)20)10-24-13(22)8-4-7-12(21)23-9-11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyWKLSUJZIGJKSCL-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.02
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 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (CID 91700750) is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The InChIKey is WKLSUJZIGJKSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O4/c16-14(17,15(18,19)20)10-24-13(22)8-4-7-12(21)23-9-11-5-2-1-3-6-11/h11H,1-10H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate has a molecular weight of 360.32 g/mol, XLogP of 4.02, 8 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-(2,2,3,3,3-pentafluoropropyl) pentanedioate is sourced from PubChem (CID 91700750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).