methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate

C12H13F7O4 — CID 91697668

IUPACmethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H13F7O4/c1-22-8(20)6-2-4-7(5-3-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3
InChIKeyVNGACPUUDSJGNR-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate

methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate (PubChem CID 91697668) has the molecular formula C12H13F7O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
PubChem CID91697668
Molecular FormulaC12H13F7O4
Molecular Weight354.22 g/mol
Exact Mass354.07
IUPAC Namemethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H13F7O4/c1-22-8(20)6-2-4-7(5-3-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3
InChIKeyVNGACPUUDSJGNR-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.09
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 methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate (CID 91697668) is methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is VNGACPUUDSJGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7O4/c1-22-8(20)6-2-4-7(5-3-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate?
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 354.22 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 91697668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).