3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate

C12H21F3O2 — CID 549808

IUPAC3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-5-11(4,8-6-7-9(2)3)17-10(16)12(13,14)15/h9H,5-8H2,1-4H3
InChIKeyMQDOLKQRKBPOBK-UHFFFAOYSA-N
MW254.29 g/mol
LogP4.09
Rot. Bonds6

About 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate

3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate (PubChem CID 549808) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate
PubChem CID549808
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-5-11(4,8-6-7-9(2)3)17-10(16)12(13,14)15/h9H,5-8H2,1-4H3
InChIKeyMQDOLKQRKBPOBK-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate (CID 549808) is 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate is CCC(C)(CCCC(C)C)OC(=O)C(F)(F)F.
What is the InChIKey of 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate?
The InChIKey is MQDOLKQRKBPOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-5-11(4,8-6-7-9(2)3)17-10(16)12(13,14)15/h9H,5-8H2,1-4H3.
What are the key properties of 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate?
3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate has a molecular weight of 254.29 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctan-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 549808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).