1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C129H188O18 — CID 165054176

IUPAC1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC)C(C)(C)C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCc2cccc3ccccc23)C(C)(C)C)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C
InChIInChI=1S/C26H32O2.C22H32O2.C17H28O2.C12H16O5.C12H24O3.4C10H14O/c1-6-19(2)20-14-16-23(17-15-20)28-25(26(3,4)5)27-18-22-12-9-11-21-10-7-8-13-24(21)22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14;1-8-12(5,6)9(13)15-10(14-7)11(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h7-17,19,25H,6,18H2,1-5H3;5-8,15-18,21H,4,9-14H2,1-3H3;9-13,16H,7-8H2,1-6H3;5-10H,3-4H2,1-2H3;10H,8H2,1-7H3;4*4-8,11H,3H2,1-2H3
InChIKeyQDICLELXVCEVEZ-UHFFFAOYSA-N
MW2026.90 g/mol
LogP33.34
Rot. Bonds34

About 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 165054176) has the molecular formula C129H188O18 and a molecular weight of 2026.90 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
PubChem CID165054176
Molecular FormulaC129H188O18
Molecular Weight2026.90 g/mol
Exact Mass2025.38
IUPAC Name1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC)C(C)(C)C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCc2cccc3ccccc23)C(C)(C)C)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C
InChIInChI=1S/C26H32O2.C22H32O2.C17H28O2.C12H16O5.C12H24O3.4C10H14O/c1-6-19(2)20-14-16-23(17-15-20)28-25(26(3,4)5)27-18-22-12-9-11-21-10-7-8-13-24(21)22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14;1-8-12(5,6)9(13)15-10(14-7)11(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h7-17,19,25H,6,18H2,1-5H3;5-8,15-18,21H,4,9-14H2,1-3H3;9-13,16H,7-8H2,1-6H3;5-10H,3-4H2,1-2H3;10H,8H2,1-7H3;4*4-8,11H,3H2,1-2H3
InChIKeyQDICLELXVCEVEZ-UHFFFAOYSA-N
XLogP33.34
TPSA233.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002026.90
LogP ≤ 533.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate with MolForge

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Related Compounds

methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;1-butan-2-yl-4-(2,2-dimethyl-1-phenylmethoxybutoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylbutoxy]ethyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane
CID 158266175
2-butan-2-yl-6-(methoxymethoxymethyl)naphthalene;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);[5-(hydroxymethyl)naphthalen-1-yl] 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 162213429
4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
CID 160596052
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
(4-butan-2-ylphenyl) acetate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)acetic acid;(1-ethoxy-2,2-diethylbutyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 165015248
2-butan-2-yl-6-[1-(naphthalen-1-ylmethoxy)-2-phenoxyethoxy]naphthalene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl] adamantane-1-carboxylate;8-[1-(4-butan-2-ylphenoxy)-2-methyl-2-phenoxypropoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-1,2-dihydroacenaphthylene;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 161205872
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 162099716
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160548889

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 165054176) is 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC(OC)C(C)(C)C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCc2cccc3ccccc23)C(C)(C)C)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The InChIKey is QDICLELXVCEVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2.C22H32O2.C17H28O2.C12H16O5.C12H24O3.4C10H14O/c1-6-19(2)20-14-16-23(17-15-20)28-25(26(3,4)5)27-18-22-12-9-11-21-10-7-8-13-24(21)22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14;1-8-12(5,6)9(13)15-10(14-7)11(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h7-17,19,25H,6,18H2,1-5H3;5-8,15-18,21H,4,9-14H2,1-3H3;9-13,16H,7-8H2,1-6H3;5-10H,3-4H2,1-2H3;10H,8H2,1-7H3;4*4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 2026.90 g/mol, XLogP of 33.34, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]methyl]naphthalene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 165054176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).