1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one

C17H15F17O2 — CID 138619379

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14O.C8HF17O/c1-7-4-8(10)6-9(2,3)5-7;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4H,5-6H2,1-3H3;26H
InChIKeyJAFGQZQLOBAYDO-UHFFFAOYSA-N
MW574.27 g/mol
LogP7.27
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 138619379) has the molecular formula C17H15F17O2 and a molecular weight of 574.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID138619379
Molecular FormulaC17H15F17O2
Molecular Weight574.27 g/mol
Exact Mass574.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14O.C8HF17O/c1-7-4-8(10)6-9(2,3)5-7;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4H,5-6H2,1-3H3;26H
InChIKeyJAFGQZQLOBAYDO-UHFFFAOYSA-N
XLogP7.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.27
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one with MolForge

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one (CID 138619379) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is JAFGQZQLOBAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C8HF17O/c1-7-4-8(10)6-9(2,3)5-7;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26/h4H,5-6H2,1-3H3;26H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 574.27 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-ol;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 138619379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).