2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H30F6O3 — CID 145487102

IUPAC2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1.COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18F6O.C9H12O2/c1-3-8-4-7(2)9(5-8)6-10(19,11(13,14)15)12(16,17)18;1-11-9(10)8-5-6-2-3-7(8)4-6/h7-9,19H,3-6H2,1-2H3;2-3,6-8H,4-5H2,1H3
InChIKeyMZZHLERXJLUAOL-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.68
Rot. Bonds4

About 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 145487102) has the molecular formula C21H30F6O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID145487102
Molecular FormulaC21H30F6O3
Molecular Weight444.46 g/mol
Exact Mass444.21
IUPAC Name2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1.COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18F6O.C9H12O2/c1-3-8-4-7(2)9(5-8)6-10(19,11(13,14)15)12(16,17)18;1-11-9(10)8-5-6-2-3-7(8)4-6/h7-9,19H,3-6H2,1-2H3;2-3,6-8H,4-5H2,1H3
InChIKeyMZZHLERXJLUAOL-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 145487102) is 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1.COC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MZZHLERXJLUAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O.C9H12O2/c1-3-8-4-7(2)9(5-8)6-10(19,11(13,14)15)12(16,17)18;1-11-9(10)8-5-6-2-3-7(8)4-6/h7-9,19H,3-6H2,1-2H3;2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2-methylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 145487102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).