(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate

C15H23F5O3 — CID 58901028

IUPAC(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C15H23F5O3/c1-3-9(2)12(21)23-11(10-7-5-4-6-8-10)14(16,17)13(22)15(18,19)20/h9-11,13,22H,3-8H2,1-2H3
InChIKeyMAJNRMBFDAHRAY-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.08
Rot. Bonds6

About (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate

(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate (PubChem CID 58901028) has the molecular formula C15H23F5O3 and a molecular weight of 346.34 g/mol. Its IUPAC name is (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate.

Molecular Properties

Compound Name(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
PubChem CID58901028
Molecular FormulaC15H23F5O3
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C15H23F5O3/c1-3-9(2)12(21)23-11(10-7-5-4-6-8-10)14(16,17)13(22)15(18,19)20/h9-11,13,22H,3-8H2,1-2H3
InChIKeyMAJNRMBFDAHRAY-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
CID 155323524
(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate
CID 59126283
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate
CID 20558382
methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
CID 115353551
ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
CID 151431520
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
3-cyclohexyl-2-[(1-hydroxy-2,3-dimethylpentyl)amino]propanamide
CID 91328621
[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2-(ethylamino)-2,3,3-trimethylbutanoate
CID 155456954
propyl 2-amino-2-cyclohexylacetate
CID 61016884
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate?
The IUPAC name of (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate (CID 58901028) is (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate.
What is the SMILES notation for (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate?
The canonical SMILES for (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate is CCC(C)C(=O)OC(C1CCCCC1)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate?
The InChIKey is MAJNRMBFDAHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O3/c1-3-9(2)12(21)23-11(10-7-5-4-6-8-10)14(16,17)13(22)15(18,19)20/h9-11,13,22H,3-8H2,1-2H3.
What are the key properties of (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate?
(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate has a molecular weight of 346.34 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate is sourced from PubChem (CID 58901028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).