(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate

C22H38F4O4 — CID 90942057

IUPAC(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H24O2.C9H14F4O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-8(2,3)7(14)15-5-9(12,13)6(10)11/h5-10H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyFNTIAXDZTGNUOZ-UHFFFAOYSA-N
MW442.53 g/mol
LogP6.55
Rot. Bonds8

About (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate

(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate (PubChem CID 90942057) has the molecular formula C22H38F4O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
PubChem CID90942057
Molecular FormulaC22H38F4O4
Molecular Weight442.53 g/mol
Exact Mass442.27
IUPAC Name(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H24O2.C9H14F4O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-8(2,3)7(14)15-5-9(12,13)6(10)11/h5-10H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyFNTIAXDZTGNUOZ-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966
(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate
CID 58887088
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162021258
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate?
The IUPAC name of (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate (CID 90942057) is (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate?
The canonical SMILES for (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate?
The InChIKey is FNTIAXDZTGNUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C9H14F4O2/c1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-8(2,3)7(14)15-5-9(12,13)6(10)11/h5-10H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate?
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate has a molecular weight of 442.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90942057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).