[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

C17H27F5O5 — CID 59310436

IUPAC[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(OC)C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H27F5O5/c1-8-13(4,5)12(23)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(24-7)10(2)3/h10-11H,8-9H2,1-7H3
InChIKeyDKXKLSQMPOGMJU-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.29
Rot. Bonds7

About [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 59310436) has the molecular formula C17H27F5O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID59310436
Molecular FormulaC17H27F5O5
Molecular Weight406.39 g/mol
Exact Mass406.18
IUPAC Name[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(OC)C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H27F5O5/c1-8-13(4,5)12(23)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(24-7)10(2)3/h10-11H,8-9H2,1-7H3
InChIKeyDKXKLSQMPOGMJU-UHFFFAOYSA-N
XLogP4.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 59310436) is [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(OC)C(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is DKXKLSQMPOGMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O5/c1-8-13(4,5)12(23)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(24-7)10(2)3/h10-11H,8-9H2,1-7H3.
What are the key properties of [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 406.39 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59310436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).