1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

C15H20F6O4 — CID 91700747

IUPAC1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C15H20F6O4/c16-13(15(19,20)21)14(17,18)9-25-12(23)7-6-11(22)24-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyOTUYIPXBCIRSHF-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.97
Rot. Bonds8

About 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (PubChem CID 91700747) has the molecular formula C15H20F6O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
PubChem CID91700747
Molecular FormulaC15H20F6O4
Molecular Weight378.31 g/mol
Exact Mass378.13
IUPAC Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C15H20F6O4/c16-13(15(19,20)21)14(17,18)9-25-12(23)7-6-11(22)24-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyOTUYIPXBCIRSHF-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (CID 91700747) is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The InChIKey is OTUYIPXBCIRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O4/c16-13(15(19,20)21)14(17,18)9-25-12(23)7-6-11(22)24-8-10-4-2-1-3-5-10/h10,13H,1-9H2.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate has a molecular weight of 378.31 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is sourced from PubChem (CID 91700747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).