2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol

C105H162O12 — CID 159431768

IUPAC2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCCC.Oc1ccccc1
InChIInChI=1S/C18H30O2.2C16H26O2.C15H22O3.2C10H14O.C10H14.C6H6O.C4H10/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;1-3-4-2/h12-15H,5-11H2,1-4H3;2*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5,7H;3-4H2,1-2H3
InChIKeyLRBNGJCHEKKTPD-UHFFFAOYSA-N
MW1616.44 g/mol
LogP28.88
Rot. Bonds20

About 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol (PubChem CID 159431768) has the molecular formula C105H162O12 and a molecular weight of 1616.44 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
PubChem CID159431768
Molecular FormulaC105H162O12
Molecular Weight1616.44 g/mol
Exact Mass1615.21
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCCC.Oc1ccccc1
InChIInChI=1S/C18H30O2.2C16H26O2.C15H22O3.2C10H14O.C10H14.C6H6O.C4H10/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;1-3-4-2/h12-15H,5-11H2,1-4H3;2*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5,7H;3-4H2,1-2H3
InChIKeyLRBNGJCHEKKTPD-UHFFFAOYSA-N
XLogP28.88
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.44
LogP ≤ 528.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
CID 159179051
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;tris(3-butan-2-ylphenol);bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;(3-butan-2-ylphenyl) acetate;(3-butan-2-ylphenyl) tert-butyl carbonate;(3-butan-2-ylphenyl) ethyl carbonate;tert-butyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 159748185
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate
CID 160978298
2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
CID 157416147
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium
CID 159260181
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol (CID 159431768) is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol is CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCCC.Oc1ccccc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol?
The InChIKey is LRBNGJCHEKKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.2C16H26O2.C15H22O3.2C10H14O.C10H14.C6H6O.C4H10/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;1-3-4-2/h12-15H,5-11H2,1-4H3;2*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5,7H;3-4H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol?
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol has a molecular weight of 1616.44 g/mol, XLogP of 28.88, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol is sourced from PubChem (CID 159431768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).