4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane

C74H112O8 — CID 161104245

IUPAC4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane
SMILESCCC(C)c1ccc(OC(C)OCC(C)C)cc1.CCC(C)c1ccc(OCOC23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCOCC23CC4CC(CC(C4)C2)C3)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C22H32O2.C21H30O2.C16H26O2.C15H24O2/c1-3-16(2)20-4-6-21(7-5-20)24-15-23-14-22-11-17-8-18(12-22)10-19(9-17)13-22;1-3-15(2)19-4-6-20(7-5-19)22-14-23-21-11-16-8-17(12-21)10-18(9-16)13-21;1-6-13(4)15-7-9-16(10-8-15)18-14(5)17-11-12(2)3;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2/h4-7,16-19H,3,8-15H2,1-2H3;4-7,15-18H,3,8-14H2,1-2H3;7-10,12-14H,6,11H2,1-5H3;8-11,13H,6-7H2,1-5H3
InChIKeyUIVJIIXNRXELHO-UHFFFAOYSA-N
MW1129.70 g/mol
LogP20.16
Rot. Bonds26

About 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane

4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane (PubChem CID 161104245) has the molecular formula C74H112O8 and a molecular weight of 1129.70 g/mol. Its IUPAC name is 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane.

Molecular Properties

Compound Name4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane
PubChem CID161104245
Molecular FormulaC74H112O8
Molecular Weight1129.70 g/mol
Exact Mass1128.84
IUPAC Name4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane
SMILESCCC(C)c1ccc(OC(C)OCC(C)C)cc1.CCC(C)c1ccc(OCOC23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCOCC23CC4CC(CC(C4)C2)C3)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C22H32O2.C21H30O2.C16H26O2.C15H24O2/c1-3-16(2)20-4-6-21(7-5-20)24-15-23-14-22-11-17-8-18(12-22)10-19(9-17)13-22;1-3-15(2)19-4-6-20(7-5-19)22-14-23-21-11-16-8-17(12-21)10-18(9-16)13-21;1-6-13(4)15-7-9-16(10-8-15)18-14(5)17-11-12(2)3;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2/h4-7,16-19H,3,8-15H2,1-2H3;4-7,15-18H,3,8-14H2,1-2H3;7-10,12-14H,6,11H2,1-5H3;8-11,13H,6-7H2,1-5H3
InChIKeyUIVJIIXNRXELHO-UHFFFAOYSA-N
XLogP20.16
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.70
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane?
The IUPAC name of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane (CID 161104245) is 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane.
What is the SMILES notation for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane?
The canonical SMILES for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane is CCC(C)c1ccc(OC(C)OCC(C)C)cc1.CCC(C)c1ccc(OCOC23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCOCC23CC4CC(CC(C4)C2)C3)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1C.
What is the InChIKey of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane?
The InChIKey is UIVJIIXNRXELHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2.C21H30O2.C16H26O2.C15H24O2/c1-3-16(2)20-4-6-21(7-5-20)24-15-23-14-22-11-17-8-18(12-22)10-19(9-17)13-22;1-3-15(2)19-4-6-20(7-5-19)22-14-23-21-11-16-8-17(12-21)10-18(9-16)13-21;1-6-13(4)15-7-9-16(10-8-15)18-14(5)17-11-12(2)3;1-6-11(3)14-8-9-15(12(4)10-14)17-13(5)16-7-2/h4-7,16-19H,3,8-15H2,1-2H3;4-7,15-18H,3,8-14H2,1-2H3;7-10,12-14H,6,11H2,1-5H3;8-11,13H,6-7H2,1-5H3.
What are the key properties of 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane?
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane has a molecular weight of 1129.70 g/mol, XLogP of 20.16, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane is sourced from PubChem (CID 161104245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).