(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate

C19H25F7O6 — CID 20615316

IUPAC(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
SMILESCCCCC1COC(OC(=O)C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H25F7O6/c1-2-3-4-11-9-29-16(30-10-11)32-14(27)12-5-7-13(8-6-12)31-15(28)17(20,21)18(22,23)19(24,25)26/h11-13,16H,2-10H2,1H3
InChIKeyMWSRHEWIVBGJOT-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.60
Rot. Bonds8

About (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate

(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate (PubChem CID 20615316) has the molecular formula C19H25F7O6 and a molecular weight of 482.39 g/mol. Its IUPAC name is (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
PubChem CID20615316
Molecular FormulaC19H25F7O6
Molecular Weight482.39 g/mol
Exact Mass482.15
IUPAC Name(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
SMILESCCCCC1COC(OC(=O)C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H25F7O6/c1-2-3-4-11-9-29-16(30-10-11)32-14(27)12-5-7-13(8-6-12)31-15(28)17(20,21)18(22,23)19(24,25)26/h11-13,16H,2-10H2,1H3
InChIKeyMWSRHEWIVBGJOT-UHFFFAOYSA-N
XLogP4.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate (CID 20615316) is (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate is CCCCC1COC(OC(=O)C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)OC1.
What is the InChIKey of (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is MWSRHEWIVBGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F7O6/c1-2-3-4-11-9-29-16(30-10-11)32-14(27)12-5-7-13(8-6-12)31-15(28)17(20,21)18(22,23)19(24,25)26/h11-13,16H,2-10H2,1H3.
What are the key properties of (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
(5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 482.39 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1,3-dioxan-2-yl) 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 20615316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).