[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C14H19F7O2 — CID 91748765

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-7(2)9-5-4-8(3)6-10(9)23-11(22)12(15,16)13(17,18)14(19,20)21/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyHXIYDRJIRXBMIU-KXUCPTDWSA-N
MW352.29 g/mol
LogP4.82
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91748765) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91748765
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-7(2)9-5-4-8(3)6-10(9)23-11(22)12(15,16)13(17,18)14(19,20)21/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyHXIYDRJIRXBMIU-KXUCPTDWSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Menthyl acetate
CID 27867
L-Menthyl acetate
CID 220674
Menthyl isovalerate, (+-)-
CID 119900
(+)-Menthyl acetate
CID 62335
Validol
CID 27868
(+)-Neomenthyl acetate
CID 75699
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 565690
Menthyl propionate
CID 95384
rel-(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl hexanoate
CID 25066250
(-)-Menthyl propionate
CID 221455
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1S,2R,5R)-
CID 6432225
Menthyl butyrate
CID 110759

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91748765) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HXIYDRJIRXBMIU-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-7(2)9-5-4-8(3)6-10(9)23-11(22)12(15,16)13(17,18)14(19,20)21/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.29 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91748765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).