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

C16H25F3O5 — CID 71205199

IUPACmethyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOCC(C)C(=O)OC(C)CC1CCC(C(=O)OC)(C(F)(F)F)C1
InChIInChI=1S/C16H25F3O5/c1-10(9-22-3)13(20)24-11(2)7-12-5-6-15(8-12,14(21)23-4)16(17,18)19/h10-12H,5-9H2,1-4H3
InChIKeyNWWDYYYYKMLQSC-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.11
Rot. Bonds7

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

methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 71205199) has the molecular formula C16H25F3O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
PubChem CID71205199
Molecular FormulaC16H25F3O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOCC(C)C(=O)OC(C)CC1CCC(C(=O)OC)(C(F)(F)F)C1
InChIInChI=1S/C16H25F3O5/c1-10(9-22-3)13(20)24-11(2)7-12-5-6-15(8-12,14(21)23-4)16(17,18)19/h10-12H,5-9H2,1-4H3
InChIKeyNWWDYYYYKMLQSC-UHFFFAOYSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate (CID 71205199) is methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate is COCC(C)C(=O)OC(C)CC1CCC(C(=O)OC)(C(F)(F)F)C1.
What is the InChIKey of methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
The InChIKey is NWWDYYYYKMLQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O5/c1-10(9-22-3)13(20)24-11(2)7-12-5-6-15(8-12,14(21)23-4)16(17,18)19/h10-12H,5-9H2,1-4H3.
What are the key properties of methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate?
methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxy-2-methylpropanoyl)oxypropyl]-1-(trifluoromethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 71205199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).