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

C76H118O11 — CID 158769908

IUPAC1-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
SMILESC=C(C)C(=O)OC1(C)CCCC2CC21.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/2C14H24O2.C14H22O2.C12H18O2.C12H16O2.C10H14O/c2*1-5-13(2,3)12(15)16-14(4)8-6-7-10-9-11(10)14;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-8(2)11(13)14-12(3)6-4-5-9-7-10(9)12;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*10-11H,5-9H2,1-4H3;7-12H,5-6H2,1-4H3;9-10H,1,4-7H2,2-3H3;4,6-10H,1,5H2,2-3H3;4-8,11H,3H2,1-2H3
InChIKeyIPSSKZPXKQBQGX-UHFFFAOYSA-N
MW1207.77 g/mol
LogP19.73
Rot. Bonds21

About 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

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 (PubChem CID 158769908) has the molecular formula C76H118O11 and a molecular weight of 1207.77 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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate
PubChem CID158769908
Molecular FormulaC76H118O11
Molecular Weight1207.77 g/mol
Exact Mass1206.87
IUPAC Name1-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
SMILESC=C(C)C(=O)OC1(C)CCCC2CC21.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/2C14H24O2.C14H22O2.C12H18O2.C12H16O2.C10H14O/c2*1-5-13(2,3)12(15)16-14(4)8-6-7-10-9-11(10)14;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-8(2)11(13)14-12(3)6-4-5-9-7-10(9)12;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*10-11H,5-9H2,1-4H3;7-12H,5-6H2,1-4H3;9-10H,1,4-7H2,2-3H3;4,6-10H,1,5H2,2-3H3;4-8,11H,3H2,1-2H3
InChIKeyIPSSKZPXKQBQGX-UHFFFAOYSA-N
XLogP19.73
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.77
LogP ≤ 519.73
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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 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-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
CID 157147652
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156
4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 160559299
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
1-butan-2-yl-4-(1-ethoxyethoxy)-5-iodo-2-methoxybenzene;4-butan-2-ylphenol;methane;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163591266
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
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-ethenylphenol;1-ethenyl-4-(1-propan-2-yloxyethoxy)benzene;(1-ethylcyclopentyl) prop-2-enoate
CID 175504080

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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate (CID 158769908) is 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.
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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCCC2CC21.C=Cc1ccc(OC(C)OCC)cc1.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.CCC(C)(C)C(=O)OC1(C)CCCC2CC21.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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate?
The InChIKey is IPSSKZPXKQBQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H24O2.C14H22O2.C12H18O2.C12H16O2.C10H14O/c2*1-5-13(2,3)12(15)16-14(4)8-6-7-10-9-11(10)14;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-8(2)11(13)14-12(3)6-4-5-9-7-10(9)12;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*10-11H,5-9H2,1-4H3;7-12H,5-6H2,1-4H3;9-10H,1,4-7H2,2-3H3;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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate?
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 has a molecular weight of 1207.77 g/mol, XLogP of 19.73, 21 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-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 158769908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).