methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate

C17H25F3O6 — CID 71205201

IUPACmethyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCC(CC(C)OC(=O)C(C)COC(C)=O)C1
InChIInChI=1S/C17H25F3O6/c1-10(9-25-12(3)21)14(22)26-11(2)7-13-5-6-16(8-13,15(23)24-4)17(18,19)20/h10-11,13H,5-9H2,1-4H3
InChIKeyXAKLUHCPYMLJOO-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.03
Rot. Bonds7

About methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate

methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 71205201) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
PubChem CID71205201
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCC(CC(C)OC(=O)C(C)COC(C)=O)C1
InChIInChI=1S/C17H25F3O6/c1-10(9-25-12(3)21)14(22)26-11(2)7-13-5-6-16(8-13,15(23)24-4)17(18,19)20/h10-11,13H,5-9H2,1-4H3
InChIKeyXAKLUHCPYMLJOO-UHFFFAOYSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate (CID 71205201) is methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate is COC(=O)C1(C(F)(F)F)CCC(CC(C)OC(=O)C(C)COC(C)=O)C1.
What is the InChIKey of methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The InChIKey is XAKLUHCPYMLJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O6/c1-10(9-25-12(3)21)14(22)26-11(2)7-13-5-6-16(8-13,15(23)24-4)17(18,19)20/h10-11,13H,5-9H2,1-4H3.
What are the key properties of methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-acetyloxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 71205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).