4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate

C27H45FO3 — CID 162129193

IUPAC4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1
InChIInChI=1S/C15H23FO.C12H22O2/c1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h8-11H,6-7H2,1-5H3;5-9H2,1-4H3
InChIKeyZILCNLHFDGVPAZ-UHFFFAOYSA-N
MW436.65 g/mol
LogP8.21
Rot. Bonds8

About 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 162129193) has the molecular formula C27H45FO3 and a molecular weight of 436.65 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID162129193
Molecular FormulaC27H45FO3
Molecular Weight436.65 g/mol
Exact Mass436.34
IUPAC Name4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1
InChIInChI=1S/C15H23FO.C12H22O2/c1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h8-11H,6-7H2,1-5H3;5-9H2,1-4H3
InChIKeyZILCNLHFDGVPAZ-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
CID 170539185
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
CID 164747813
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057
(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
3-fluoro-4-(2-methylbutan-2-yloxy)phenol
CID 169297946
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate (CID 162129193) is 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1.
What is the InChIKey of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is ZILCNLHFDGVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO.C12H22O2/c1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h8-11H,6-7H2,1-5H3;5-9H2,1-4H3.
What are the key properties of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 436.65 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162129193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).