(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate

C18H25F9O2 — CID 155323524

IUPAC(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F9O2/c1-3-11(2)14(28)29-13(9-12-7-5-4-6-8-12)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-13H,3-10H2,1-2H3
InChIKeyJMEOAEUTNMGBJB-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.77
Rot. Bonds9

About (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate

(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate (PubChem CID 155323524) has the molecular formula C18H25F9O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
PubChem CID155323524
Molecular FormulaC18H25F9O2
Molecular Weight444.38 g/mol
Exact Mass444.17
IUPAC Name(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F9O2/c1-3-11(2)14(28)29-13(9-12-7-5-4-6-8-12)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-13H,3-10H2,1-2H3
InChIKeyJMEOAEUTNMGBJB-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate with MolForge

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Related Compounds

(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
CID 58901028
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
3-cyclohexyl-2-[(1-hydroxy-2,3-dimethylpentyl)amino]propanamide
CID 91328621
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
1-cyclohexyl-4-methylhexan-3-one
CID 115787943
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141
cyclopentylmethoxymethyl 2-methylbutanoate
CID 59189145
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate?
The IUPAC name of (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate (CID 155323524) is (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate?
The canonical SMILES for (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC(CC1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate?
The InChIKey is JMEOAEUTNMGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O2/c1-3-11(2)14(28)29-13(9-12-7-5-4-6-8-12)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h11-13H,3-10H2,1-2H3.
What are the key properties of (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate?
(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate has a molecular weight of 444.38 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 155323524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).