2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate

C55H72O5 — CID 162061271

IUPAC2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
SMILESCCC(C)c1ccc2cc(C(=O)OC(C)(C)C)ccc2c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.CCOC(C)Oc1ccc2cc(C(C)CC)ccc2c1
InChIInChI=1S/C19H24O2.C18H24O2.C18H24O/c1-6-13(2)14-7-8-16-12-17(10-9-15(16)11-14)18(20)21-19(3,4)5;1-5-13(3)15-7-8-17-12-18(10-9-16(17)11-15)20-14(4)19-6-2;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14/h7-13H,6H2,1-5H3;7-14H,5-6H2,1-4H3;7-13H,6H2,1-5H3
InChIKeyYZWKZINSXGFJBI-UHFFFAOYSA-N
MW813.18 g/mol
LogP15.95
Rot. Bonds12

About 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate

2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate (PubChem CID 162061271) has the molecular formula C55H72O5 and a molecular weight of 813.18 g/mol. Its IUPAC name is 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
PubChem CID162061271
Molecular FormulaC55H72O5
Molecular Weight813.18 g/mol
Exact Mass812.54
IUPAC Name2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
SMILESCCC(C)c1ccc2cc(C(=O)OC(C)(C)C)ccc2c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.CCOC(C)Oc1ccc2cc(C(C)CC)ccc2c1
InChIInChI=1S/C19H24O2.C18H24O2.C18H24O/c1-6-13(2)14-7-8-16-12-17(10-9-15(16)11-14)18(20)21-19(3,4)5;1-5-13(3)15-7-8-17-12-18(10-9-16(17)11-15)20-14(4)19-6-2;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14/h7-13H,6H2,1-5H3;7-14H,5-6H2,1-4H3;7-13H,6H2,1-5H3
InChIKeyYZWKZINSXGFJBI-UHFFFAOYSA-N
XLogP15.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.18
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate with MolForge

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Related Compounds

2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
CID 54137263
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
CID 169170830
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 161347640
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate?
The IUPAC name of 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate (CID 162061271) is 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate.
What is the SMILES notation for 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate?
The canonical SMILES for 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate is CCC(C)c1ccc2cc(C(=O)OC(C)(C)C)ccc2c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.CCOC(C)Oc1ccc2cc(C(C)CC)ccc2c1.
What is the InChIKey of 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate?
The InChIKey is YZWKZINSXGFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C18H24O2.C18H24O/c1-6-13(2)14-7-8-16-12-17(10-9-15(16)11-14)18(20)21-19(3,4)5;1-5-13(3)15-7-8-17-12-18(10-9-16(17)11-15)20-14(4)19-6-2;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14/h7-13H,6H2,1-5H3;7-14H,5-6H2,1-4H3;7-13H,6H2,1-5H3.
What are the key properties of 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate?
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate has a molecular weight of 813.18 g/mol, XLogP of 15.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate is sourced from PubChem (CID 162061271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).