[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C17H15F17O2 — CID 95239974

IUPAC[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESC[C@@H]1CC[C@@H](OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C17H15F17O2/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyPZWBEQNGQHXORX-GJMOJQLCSA-N
MW574.27 g/mol
LogP7.36
Rot. Bonds8

About [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 95239974) has the molecular formula C17H15F17O2 and a molecular weight of 574.27 g/mol. Its IUPAC name is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID95239974
Molecular FormulaC17H15F17O2
Molecular Weight574.27 g/mol
Exact Mass574.08
IUPAC Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESC[C@@H]1CC[C@@H](OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C17H15F17O2/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyPZWBEQNGQHXORX-GJMOJQLCSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.27
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate with MolForge

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Related Compounds

(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 550201
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
CID 162809431
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 162811188
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
CID 91697691

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 95239974) is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is C[C@@H]1CC[C@@H](OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@@H]1C.
What is the InChIKey of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is PZWBEQNGQHXORX-GJMOJQLCSA-N. The full InChI is InChI=1S/C17H15F17O2/c1-6-3-4-8(5-7(6)2)36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 574.27 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 95239974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).