6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H17F7O2 — CID 91691431

IUPAC6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-7(2)5-4-6-8(3)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyFRZXTEFAOHLSFO-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.58
Rot. Bonds7

About 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91691431) has the molecular formula C12H17F7O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91691431
Molecular FormulaC12H17F7O2
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Name6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-7(2)5-4-6-8(3)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyFRZXTEFAOHLSFO-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91691431) is 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FRZXTEFAOHLSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2/c1-7(2)5-4-6-8(3)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 326.25 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91691431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).