1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate

C91H118O11 — CID 157147652

IUPAC1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/2C19H24O2.C17H18O2.C14H22O2.C12H16O2.C10H14O/c2*1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-12(2)16(18)19-17(3,4)15-10-9-13-7-5-6-8-14(13)11-15;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-8(2)9-4-6-10(11)7-5-9/h2*7-13H,6H2,1-5H3;5-11H,1H2,2-4H3;7-12H,5-6H2,1-4H3;4,6-10H,1,5H2,2-3H3;4-8,11H,3H2,1-2H3
InChIKeyAKWSPPYBPYLIKW-UHFFFAOYSA-N
MW1387.93 g/mol
LogP24.26
Rot. Bonds24

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate (PubChem CID 157147652) has the molecular formula C91H118O11 and a molecular weight of 1387.93 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
PubChem CID157147652
Molecular FormulaC91H118O11
Molecular Weight1387.93 g/mol
Exact Mass1386.87
IUPAC Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/2C19H24O2.C17H18O2.C14H22O2.C12H16O2.C10H14O/c2*1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-12(2)16(18)19-17(3,4)15-10-9-13-7-5-6-8-14(13)11-15;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-8(2)9-4-6-10(11)7-5-9/h2*7-13H,6H2,1-5H3;5-11H,1H2,2-4H3;7-12H,5-6H2,1-4H3;4,6-10H,1,5H2,2-3H3;4-8,11H,3H2,1-2H3
InChIKeyAKWSPPYBPYLIKW-UHFFFAOYSA-N
XLogP24.26
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.93
LogP ≤ 524.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate with MolForge

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Related Compounds

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
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156
2-ethenylphenol;2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
CID 89466456
sodium;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylprop-2-enoate;bis(4-ethenylphenol);bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(4-ethenylphenyl) acetate;(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate;bis(triphenylsulfanium)
CID 159201174
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
CID 158505705
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
4-[1-(4-ethenylphenoxy)ethoxymethyl]phenol
CID 89096007
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
CID 162232854
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate (CID 157147652) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate?
The InChIKey is AKWSPPYBPYLIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24O2.C17H18O2.C14H22O2.C12H16O2.C10H14O/c2*1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-12(2)16(18)19-17(3,4)15-10-9-13-7-5-6-8-14(13)11-15;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-8(2)9-4-6-10(11)7-5-9/h2*7-13H,6H2,1-5H3;5-11H,1H2,2-4H3;7-12H,5-6H2,1-4H3;4,6-10H,1,5H2,2-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate?
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate has a molecular weight of 1387.93 g/mol, XLogP of 24.26, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 157147652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).