bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene

C97H136O6 — CID 158904386

IUPACbis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1
InChIInChI=1S/2C26H40O2.C14H14.C11H14.2C10H14O/c2*1-6-18(5)21-8-10-24(11-9-21)27-25(17(3)4)28-26(7-2)22-13-19-12-20(15-22)16-23(26)14-19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-8-7-10-5-3-4-6-11(10)9(8)2;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*8-11,17-20,22-23,25H,6-7,12-16H2,1-5H3;3-10H,1-2H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3
InChIKeyJFVYMROCNAKXFG-UHFFFAOYSA-N
MW1398.15 g/mol
LogP27.22
Rot. Bonds20

About bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene

bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene (PubChem CID 158904386) has the molecular formula C97H136O6 and a molecular weight of 1398.15 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene
PubChem CID158904386
Molecular FormulaC97H136O6
Molecular Weight1398.15 g/mol
Exact Mass1397.03
IUPAC Namebis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1
InChIInChI=1S/2C26H40O2.C14H14.C11H14.2C10H14O/c2*1-6-18(5)21-8-10-24(11-9-21)27-25(17(3)4)28-26(7-2)22-13-19-12-20(15-22)16-23(26)14-19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-8-7-10-5-3-4-6-11(10)9(8)2;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*8-11,17-20,22-23,25H,6-7,12-16H2,1-5H3;3-10H,1-2H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3
InChIKeyJFVYMROCNAKXFG-UHFFFAOYSA-N
XLogP27.22
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.15
LogP ≤ 527.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 162237214
4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
CID 162258185
4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 167534419
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 161105592
4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
CID 160596052
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538
6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
CID 91072802
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;methane
CID 162050346
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene?
The IUPAC name of bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene (CID 158904386) is bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene.
What is the SMILES notation for bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene?
The canonical SMILES for bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene is CC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1.CCC(C)c1ccc(OC(OC2(CC)C3CC4CC(C3)CC2C4)C(C)C)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene?
The InChIKey is JFVYMROCNAKXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H40O2.C14H14.C11H14.2C10H14O/c2*1-6-18(5)21-8-10-24(11-9-21)27-25(17(3)4)28-26(7-2)22-13-19-12-20(15-22)16-23(26)14-19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-8-7-10-5-3-4-6-11(10)9(8)2;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*8-11,17-20,22-23,25H,6-7,12-16H2,1-5H3;3-10H,1-2H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3.
What are the key properties of bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene?
bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene has a molecular weight of 1398.15 g/mol, XLogP of 27.22, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 158904386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).