4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate

C39H60O5 — CID 160559299

IUPAC4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CCC2CCCC1C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H30O2.C12H16O2.C10H14O/c1-5-16(3,4)15(18)19-17(6-2)11-10-13-8-7-9-14(17)12-13;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;1-3-8(2)9-4-6-10(11)7-5-9/h13-14H,5-12H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyQZCDBHDBOSYRAH-UHFFFAOYSA-N
MW608.90 g/mol
LogP10.75
Rot. Bonds9

About 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate (PubChem CID 160559299) has the molecular formula C39H60O5 and a molecular weight of 608.90 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
PubChem CID160559299
Molecular FormulaC39H60O5
Molecular Weight608.90 g/mol
Exact Mass608.44
IUPAC Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CCC2CCCC1C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H30O2.C12H16O2.C10H14O/c1-5-16(3,4)15(18)19-17(6-2)11-10-13-8-7-9-14(17)12-13;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;1-3-8(2)9-4-6-10(11)7-5-9/h13-14H,5-12H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyQZCDBHDBOSYRAH-UHFFFAOYSA-N
XLogP10.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.90
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
1-adamantyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 161085549
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057
4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163992753
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis((2-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate
CID 158769908
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate (CID 160559299) is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CCC2CCCC1C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The InChIKey is QZCDBHDBOSYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C12H16O2.C10H14O/c1-5-16(3,4)15(18)19-17(6-2)11-10-13-8-7-9-14(17)12-13;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;1-3-8(2)9-4-6-10(11)7-5-9/h13-14H,5-12H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate has a molecular weight of 608.90 g/mol, XLogP of 10.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160559299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).