4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate

C29H41FO4 — CID 165021361

IUPAC4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)c(F)c1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H27FO3.C10H14O/c1-5-18(2,3)17(21)22-14-9-10-16(15(20)13-14)23-19(4)11-7-6-8-12-19;1-3-8(2)9-4-6-10(11)7-5-9/h9-10,13H,5-8,11-12H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyLFADSSCDVFQGRY-UHFFFAOYSA-N
MW472.64 g/mol
LogP8.17
Rot. Bonds7

About 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate

4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate (PubChem CID 165021361) has the molecular formula C29H41FO4 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
PubChem CID165021361
Molecular FormulaC29H41FO4
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)c(F)c1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H27FO3.C10H14O/c1-5-18(2,3)17(21)22-14-9-10-16(15(20)13-14)23-19(4)11-7-6-8-12-19;1-3-8(2)9-4-6-10(11)7-5-9/h9-10,13H,5-8,11-12H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyLFADSSCDVFQGRY-UHFFFAOYSA-N
XLogP8.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
CID 164747813
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162129193
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165038647
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057
4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
CID 170539185
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
3-fluoro-4-(1-methylcyclopentyl)oxybenzoic acid
CID 117096689
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
bis(1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene);tris(1-methoxy-1-methylcyclohexane);2-methoxy-2-methylpropane;1-(2-methylbutan-2-yl)-4-(1-methylcyclohexyl)oxybenzene;1-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 159170843

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate (CID 165021361) is 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)c(F)c1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate?
The InChIKey is LFADSSCDVFQGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO3.C10H14O/c1-5-18(2,3)17(21)22-14-9-10-16(15(20)13-14)23-19(4)11-7-6-8-12-19;1-3-8(2)9-4-6-10(11)7-5-9/h9-10,13H,5-8,11-12H2,1-4H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate?
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate has a molecular weight of 472.64 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 165021361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).